Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286687/Gau-7947.inp" -scrdir="/scratch/webmo-13362/286687/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Sep-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------ C8H9O2N acetaminophen Cs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52358 B2 1.37542 B3 1.41491 B4 1.40393 B5 1.38934 B6 1.39819 B7 1.39674 B8 1.40148 B9 1.08073 B10 1.08882 B11 1.37007 B12 0.96967 B13 1.08524 B14 1.08859 B15 1.01029 B16 1.22398 B17 1.09444 B18 1.09474 B19 1.09444 A1 114.48968 A2 128.91157 A3 117.5335 A4 121.15925 A5 119.78835 A6 119.34065 A7 118.93002 A8 119.46421 A9 119.08448 A10 117.561 A11 108.77928 A12 119.22688 A13 119.11764 A14 114.76727 A15 124.18024 A16 108.64845 A17 114.38401 A18 108.64845 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 0. D14 0. D15 -121.81278 D16 0. D17 121.81278 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523576 3 7 0 1.251680 0.000000 2.093727 4 6 0 1.604077 0.000000 3.464050 5 6 0 2.971405 0.000000 3.782530 6 6 0 3.401834 0.000000 5.103518 7 6 0 2.463293 0.000000 6.139892 8 6 0 1.101391 0.000000 5.829892 9 6 0 0.665547 0.000000 4.504871 10 1 0 -0.389249 0.000000 4.269533 11 1 0 0.362889 0.000000 6.629982 12 8 0 2.938059 0.000000 7.425078 13 1 0 2.185060 0.000000 8.036027 14 1 0 4.459524 0.000000 5.346483 15 1 0 3.711521 0.000000 2.984247 16 1 0 2.034721 0.000000 1.455341 17 8 0 -1.045502 0.000000 2.160003 18 1 0 -0.546639 0.881199 -0.349959 19 1 0 0.997089 0.000000 -0.451964 20 1 0 -0.546639 -0.881199 -0.349959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523576 0.000000 3 N 2.439343 1.375418 0.000000 4 C 3.817421 2.517639 1.414910 0.000000 5 C 4.810070 3.732575 2.410292 1.403928 0.000000 6 C 6.133382 4.938467 3.698919 2.433061 1.389345 7 C 6.615594 5.232417 4.223679 2.810406 2.411501 8 C 5.933018 4.444932 3.739186 2.418657 2.772840 9 C 4.553770 3.054681 2.481364 1.401480 2.416352 10 H 4.287240 2.773408 2.725212 2.149919 3.395757 11 H 6.639906 5.119284 4.622506 3.400540 3.861650 12 O 7.985234 6.592414 5.591706 4.179623 3.642701 13 H 8.327797 6.869243 6.015158 4.608743 4.325572 14 H 6.962200 5.873838 4.568445 3.420107 2.158808 15 H 4.762470 3.988602 2.616074 2.161372 1.088589 16 H 2.501621 2.035865 1.010293 2.054354 2.508622 17 O 2.399727 1.223975 2.298138 2.953102 4.332220 18 H 1.094439 2.141368 3.159440 4.466403 5.498236 19 H 1.094742 2.212904 2.558390 3.962777 4.672136 20 H 1.094439 2.141368 3.159440 4.466403 5.498236 6 7 8 9 10 6 C 0.000000 7 C 1.398189 0.000000 8 C 2.412397 1.396738 0.000000 9 C 2.801008 2.430058 1.394862 0.000000 10 H 3.881732 3.411047 2.157946 1.080731 0.000000 11 H 3.400777 2.156823 1.088820 2.146555 2.477384 12 O 2.367431 1.370075 2.432687 3.700259 4.585678 13 H 3.174925 1.916439 2.457920 3.844213 4.562186 14 H 1.085238 2.148125 3.392749 3.886203 4.966933 15 H 2.141778 3.393548 3.861408 3.404446 4.297473 16 H 3.895920 4.704115 4.473008 3.342795 3.714204 17 O 5.333206 5.305767 4.251733 2.902774 2.209249 18 H 6.790240 7.207937 6.456242 5.080874 4.705420 19 H 6.053609 6.752949 6.282722 4.967911 4.920820 20 H 6.790240 7.207937 6.456242 5.080874 4.705420 11 12 13 14 15 11 H 0.000000 12 O 2.695122 0.000000 13 H 2.301579 0.969674 0.000000 14 H 4.292994 2.575930 3.522334 0.000000 15 H 4.950224 4.507684 5.277363 2.477835 0.000000 16 H 5.438009 6.037697 6.582403 4.584829 2.269188 17 O 4.686606 6.602255 6.705534 6.360737 4.827903 18 H 7.093893 8.565677 8.863602 7.634633 5.479541 19 H 7.110287 8.112654 8.570721 6.753550 4.379006 20 H 7.093893 8.565677 8.863602 7.634633 5.479541 16 17 18 19 20 16 H 0.000000 17 O 3.159798 0.000000 18 H 3.270938 2.706526 0.000000 19 H 2.171288 3.315804 1.780453 0.000000 20 H 3.270938 2.706526 1.762398 1.780453 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408320 2.100005 0.000000 2 6 0 -2.462282 0.905729 0.000000 3 7 0 -1.127110 1.236017 0.000000 4 6 0 0.000000 0.380685 0.000000 5 6 0 1.269553 0.980059 0.000000 6 6 0 2.427196 0.211852 0.000000 7 6 0 2.335026 -1.183296 0.000000 8 6 0 1.074991 -1.785947 0.000000 9 6 0 -0.089400 -1.017941 0.000000 10 1 0 -1.062346 -1.488425 0.000000 11 1 0 0.992908 -2.871669 0.000000 12 8 0 3.505192 -1.895908 0.000000 13 1 0 3.294301 -2.842371 0.000000 14 1 0 3.407146 0.678155 0.000000 15 1 0 1.354024 2.065366 0.000000 16 1 0 -0.909707 2.222641 0.000000 17 8 0 -2.886635 -0.242330 0.000000 18 1 0 -4.054111 2.034899 0.881199 19 1 0 -2.907377 3.073409 0.000000 20 1 0 -4.054111 2.034899 -0.881199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6044854 0.5427574 0.4731081 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.0284074353 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 183 RedAO= T EigKep= 5.95D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.480286679 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17685 -19.11350 -14.37671 -10.29325 -10.24607 Alpha occ. eigenvalues -- -10.23046 -10.19604 -10.19599 -10.18962 -10.18805 Alpha occ. eigenvalues -- -10.18510 -1.05633 -1.03382 -0.93903 -0.84443 Alpha occ. eigenvalues -- -0.75907 -0.74970 -0.71843 -0.63236 -0.62684 Alpha occ. eigenvalues -- -0.57054 -0.54431 -0.53801 -0.48228 -0.46002 Alpha occ. eigenvalues -- -0.45175 -0.44225 -0.42287 -0.42017 -0.40759 Alpha occ. eigenvalues -- -0.40159 -0.39562 -0.38497 -0.37557 -0.34227 Alpha occ. eigenvalues -- -0.33760 -0.28483 -0.25256 -0.24944 -0.20128 Alpha virt. eigenvalues -- -0.00249 -0.00168 0.05480 0.06113 0.07217 Alpha virt. eigenvalues -- 0.10006 0.12625 0.14539 0.16368 0.17239 Alpha virt. eigenvalues -- 0.17579 0.17702 0.20305 0.22366 0.23612 Alpha virt. eigenvalues -- 0.25797 0.30025 0.31956 0.33657 0.34472 Alpha virt. eigenvalues -- 0.37533 0.41816 0.49568 0.51291 0.52057 Alpha virt. eigenvalues -- 0.53203 0.53496 0.54334 0.55986 0.57790 Alpha virt. eigenvalues -- 0.58256 0.59009 0.59447 0.61594 0.62093 Alpha virt. eigenvalues -- 0.62837 0.62906 0.65631 0.67073 0.68437 Alpha virt. eigenvalues -- 0.70422 0.73543 0.75790 0.77186 0.80357 Alpha virt. eigenvalues -- 0.81938 0.82473 0.84430 0.85565 0.87180 Alpha virt. eigenvalues -- 0.88519 0.89209 0.90435 0.91067 0.94612 Alpha virt. eigenvalues -- 0.95135 0.96087 0.96990 0.98778 0.99432 Alpha virt. eigenvalues -- 1.02644 1.04110 1.06419 1.13718 1.16039 Alpha virt. eigenvalues -- 1.18363 1.23318 1.23872 1.24277 1.28643 Alpha virt. eigenvalues -- 1.31248 1.33784 1.35160 1.36168 1.38028 Alpha virt. eigenvalues -- 1.45180 1.45642 1.46195 1.50110 1.51353 Alpha virt. eigenvalues -- 1.53967 1.58173 1.67372 1.70863 1.73399 Alpha virt. eigenvalues -- 1.75322 1.78614 1.80812 1.80967 1.82111 Alpha virt. eigenvalues -- 1.84175 1.87002 1.87066 1.91219 1.94030 Alpha virt. eigenvalues -- 1.94425 1.96758 1.97873 2.03289 2.05003 Alpha virt. eigenvalues -- 2.06049 2.12777 2.13178 2.14249 2.20845 Alpha virt. eigenvalues -- 2.21483 2.25668 2.27741 2.30870 2.31951 Alpha virt. eigenvalues -- 2.33186 2.34589 2.40189 2.42475 2.44764 Alpha virt. eigenvalues -- 2.49979 2.53722 2.58713 2.64434 2.64993 Alpha virt. eigenvalues -- 2.67869 2.70614 2.72867 2.75488 2.82035 Alpha virt. eigenvalues -- 2.88435 2.94310 2.96471 2.99395 3.07067 Alpha virt. eigenvalues -- 3.29523 3.43437 3.93840 4.03839 4.09329 Alpha virt. eigenvalues -- 4.11618 4.12359 4.17793 4.23558 4.33098 Alpha virt. eigenvalues -- 4.40616 4.53784 4.77638 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.11350 -14.37671 -10.29325 -10.24607 1 1 C 1S 0.00000 0.00002 0.00000 0.00100 0.00000 2 2S 0.00000 0.00017 0.00007 -0.00024 -0.00001 3 2PX 0.00000 -0.00004 -0.00002 -0.00015 0.00000 4 2PY 0.00000 0.00002 0.00001 0.00015 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00006 -0.00157 -0.00008 0.00517 0.00004 7 3PX 0.00003 -0.00088 -0.00009 0.00227 0.00001 8 3PY 0.00000 -0.00003 -0.00006 -0.00147 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00004 -0.00007 -0.00020 0.00000 11 4YY 0.00000 0.00001 0.00000 -0.00039 0.00000 12 4ZZ 0.00000 0.00004 0.00001 -0.00014 -0.00001 13 4XY 0.00000 0.00001 0.00002 0.00017 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 0.00004 0.99294 0.00000 17 2S 0.00001 0.00040 0.00019 0.04847 -0.00002 18 2PX -0.00001 0.00005 0.00033 0.00048 -0.00002 19 2PY 0.00001 -0.00002 0.00006 -0.00042 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00017 -0.00196 -0.00061 -0.00781 0.00020 22 3PX -0.00009 0.00147 -0.00013 0.00075 0.00015 23 3PY -0.00013 0.00460 0.00003 -0.00597 0.00002 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00010 0.00017 -0.00868 -0.00001 26 4YY 0.00000 -0.00078 0.00006 -0.00841 0.00000 27 4ZZ 0.00000 -0.00009 -0.00001 -0.00947 -0.00001 28 4XY 0.00000 -0.00027 0.00005 0.00044 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S 0.00001 -0.00001 0.99261 -0.00011 -0.00003 32 2S 0.00005 0.00001 0.03492 0.00019 -0.00015 33 2PX 0.00001 -0.00010 0.00009 0.00022 0.00000 34 2PY 0.00000 0.00007 0.00010 -0.00015 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00057 -0.00011 0.00400 -0.00033 0.00200 37 3PX -0.00040 0.00163 -0.00021 0.00002 0.00073 38 3PY 0.00015 -0.00103 0.00010 0.00358 -0.00047 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 0.00004 -0.00854 -0.00070 -0.00004 41 4YY 0.00001 -0.00007 -0.00841 -0.00010 -0.00005 42 4ZZ 0.00003 -0.00001 -0.00842 0.00015 -0.00007 43 4XY 0.00002 -0.00012 0.00005 -0.00013 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 -0.00003 0.00003 0.00001 -0.00039 47 2S 0.00008 -0.00012 0.00018 -0.00007 -0.00042 48 2PX 0.00003 0.00009 -0.00024 0.00004 -0.00007 49 2PY -0.00001 -0.00005 0.00018 0.00015 0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00085 0.00022 -0.00092 0.00099 0.00596 52 3PX -0.00094 0.00035 -0.00039 -0.00416 0.00408 53 3PY 0.00084 -0.00201 0.00046 -0.00168 -0.00318 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00004 -0.00010 0.00015 0.00016 -0.00006 56 4YY 0.00000 -0.00005 0.00011 0.00017 -0.00001 57 4ZZ 0.00004 -0.00006 0.00000 0.00000 -0.00014 58 4XY -0.00003 0.00007 -0.00010 -0.00016 0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00000 -0.00003 0.00007 62 2S 0.00004 -0.00001 0.00004 -0.00019 0.00021 63 2PX 0.00003 0.00001 0.00001 -0.00011 -0.00007 64 2PY -0.00005 -0.00001 0.00001 0.00005 0.00009 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00095 0.00017 0.00040 0.00388 -0.00777 67 3PX -0.00005 -0.00066 0.00007 -0.00074 -0.00025 68 3PY -0.00049 0.00037 -0.00050 -0.00194 0.00434 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00003 0.00002 -0.00009 0.00006 0.00004 71 4YY 0.00001 -0.00001 -0.00001 0.00001 0.00004 72 4ZZ 0.00004 0.00000 -0.00001 -0.00005 0.00004 73 4XY 0.00001 0.00000 0.00002 -0.00003 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 0.00000 0.00002 0.00433 77 2S 0.00013 0.00002 0.00001 0.00012 -0.00062 78 2PX 0.00001 -0.00001 0.00000 0.00005 0.00010 79 2PY -0.00002 0.00001 0.00000 -0.00005 0.00026 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00105 0.00006 -0.00041 -0.00200 0.01259 82 3PX 0.00139 -0.00013 0.00020 0.00095 -0.00648 83 3PY 0.00056 0.00041 0.00006 0.00054 -0.00390 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00006 0.00000 0.00000 -0.00003 -0.00024 86 4YY -0.00009 -0.00001 0.00001 0.00000 -0.00043 87 4ZZ 0.00002 0.00001 0.00000 0.00003 -0.00033 88 4XY -0.00002 -0.00001 -0.00001 0.00003 0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00005 0.00000 0.00000 -0.00001 0.99295 92 2S 0.00013 -0.00001 -0.00001 -0.00003 0.04941 93 2PX 0.00040 0.00000 0.00000 0.00003 0.00071 94 2PY -0.00018 -0.00001 0.00000 0.00002 -0.00044 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00004 -0.00023 0.00027 0.00021 -0.02036 97 3PX -0.00421 0.00025 -0.00013 0.00010 0.01003 98 3PY 0.00180 0.00052 0.00009 0.00086 -0.00605 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00001 -0.00001 0.00000 -0.00003 -0.00848 101 4YY -0.00005 0.00000 -0.00001 0.00001 -0.00884 102 4ZZ -0.00008 0.00000 0.00000 -0.00001 -0.00933 103 4XY 0.00003 -0.00001 0.00000 0.00000 -0.00034 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00003 0.00001 0.00000 -0.00002 0.00450 107 2S 0.00025 0.00005 0.00002 -0.00010 -0.00065 108 2PX -0.00007 -0.00001 0.00001 -0.00003 -0.00023 109 2PY 0.00001 0.00000 -0.00001 -0.00004 -0.00021 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00342 -0.00030 -0.00050 -0.00005 0.01349 112 3PX 0.00032 0.00090 0.00006 0.00078 0.00170 113 3PY -0.00227 0.00015 -0.00024 0.00040 0.00771 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00008 -0.00001 0.00001 0.00002 -0.00047 116 4YY -0.00005 0.00001 0.00000 0.00000 -0.00020 117 4ZZ 0.00006 0.00003 0.00000 -0.00005 -0.00034 118 4XY 0.00001 0.00002 0.00000 -0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 C 1S -0.00001 0.00000 -0.00001 0.00001 0.00007 122 2S -0.00010 -0.00003 0.00002 0.00017 0.00026 123 2PX 0.00006 0.00001 -0.00001 0.00004 -0.00010 124 2PY -0.00003 0.00006 0.00000 -0.00004 0.00003 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00251 -0.00025 0.00069 -0.00179 -0.00820 127 3PX 0.00127 -0.00037 0.00052 0.00080 -0.00439 128 3PY 0.00014 -0.00176 0.00017 -0.00162 -0.00185 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00004 0.00005 -0.00002 -0.00002 0.00005 131 4YY 0.00002 -0.00005 -0.00005 -0.00010 0.00002 132 4ZZ -0.00001 0.00000 -0.00001 0.00003 0.00005 133 4XY -0.00004 -0.00003 0.00003 0.00007 -0.00002 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00003 0.00004 0.00003 0.00007 -0.00014 137 2S 0.00018 -0.00115 0.00019 0.00002 -0.00098 138 11 H 1S -0.00011 0.00003 0.00000 0.00004 0.00017 139 2S -0.00047 0.00013 -0.00004 0.00020 0.00200 140 12 O 1S 0.99269 -0.00001 0.00000 -0.00001 0.00014 141 2S 0.02561 -0.00002 0.00000 -0.00004 0.00109 142 2PX -0.00090 0.00000 0.00000 0.00001 0.00002 143 2PY -0.00052 0.00000 0.00000 0.00001 0.00001 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.01419 0.00014 0.00004 0.00023 -0.00609 146 3PX -0.00093 -0.00005 0.00000 -0.00013 0.00237 147 3PY 0.00091 -0.00004 0.00000 -0.00010 -0.00153 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX -0.00823 -0.00001 0.00000 0.00000 -0.00012 150 4YY -0.00825 -0.00002 0.00000 -0.00003 0.00034 151 4ZZ -0.00823 -0.00001 0.00000 -0.00002 0.00085 152 4XY -0.00008 0.00000 0.00000 0.00001 0.00060 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00041 0.00000 0.00000 -0.00003 0.00017 156 2S -0.00101 -0.00004 0.00000 0.00001 -0.00032 157 14 H 1S -0.00001 -0.00001 0.00000 -0.00002 0.00018 158 2S -0.00065 -0.00003 -0.00004 -0.00024 0.00191 159 15 H 1S 0.00001 -0.00004 0.00002 0.00006 -0.00011 160 2S 0.00008 -0.00012 0.00022 0.00055 -0.00082 161 16 H 1S 0.00002 0.00016 0.00032 -0.00050 -0.00002 162 2S -0.00002 0.00000 -0.00059 -0.00090 0.00001 163 17 O 1S 0.00000 0.99267 0.00000 -0.00005 0.00001 164 2S 0.00000 0.02540 0.00000 0.00072 0.00002 165 2PX -0.00001 0.00039 -0.00001 0.00004 0.00002 166 2PY 0.00000 0.00109 -0.00002 -0.00001 0.00000 167 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 3S -0.00002 0.01558 0.00011 -0.00504 -0.00007 169 3PX 0.00004 0.00086 -0.00006 -0.00131 -0.00008 170 3PY -0.00002 0.00164 0.00001 -0.00210 -0.00002 171 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XX 0.00000 -0.00826 -0.00006 0.00036 0.00000 173 4YY -0.00001 -0.00791 -0.00003 0.00003 0.00002 174 4ZZ -0.00001 -0.00839 0.00000 0.00059 0.00003 175 4XY 0.00000 0.00019 -0.00005 -0.00028 -0.00001 176 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00005 0.00000 -0.00018 0.00000 179 2S 0.00000 -0.00002 -0.00001 0.00036 0.00000 180 19 H 1S 0.00000 0.00010 0.00001 -0.00022 -0.00001 181 2S -0.00001 0.00025 0.00009 -0.00020 0.00003 182 20 H 1S 0.00000 0.00005 0.00000 -0.00018 0.00000 183 2S 0.00000 -0.00002 -0.00001 0.00036 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.23046 -10.19604 -10.19599 -10.18962 -10.18805 1 1 C 1S 0.00001 0.99289 0.00391 0.00003 0.00001 2 2S -0.00006 0.05028 0.00016 -0.00003 0.00000 3 2PX 0.00011 0.00004 0.00001 0.00000 -0.00001 4 2PY -0.00008 -0.00004 -0.00002 -0.00001 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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0.00259 102 4ZZ -0.02623 103 4XY 0.02198 104 4XZ 0.01338 105 4YZ 0.00905 106 8 C 1S 1.99185 107 2S 0.70333 108 2PX 0.75423 109 2PY 0.73930 110 2PZ 0.60268 111 3S 0.51105 112 3PX 0.19989 113 3PY 0.22966 114 3PZ 0.46784 115 4XX 0.00224 116 4YY 0.01444 117 4ZZ -0.02487 118 4XY 0.00960 119 4XZ 0.00648 120 4YZ 0.00192 121 9 C 1S 1.99189 122 2S 0.70841 123 2PX 0.77735 124 2PY 0.74253 125 2PZ 0.56895 126 3S 0.51497 127 3PX 0.20681 128 3PY 0.22355 129 3PZ 0.42232 130 4XX 0.01211 131 4YY 0.00263 132 4ZZ -0.02458 133 4XY 0.01125 134 4XZ 0.00319 135 4YZ 0.00577 136 10 H 1S 0.52137 137 2S 0.28880 138 11 H 1S 0.53240 139 2S 0.34467 140 12 O 1S 1.99226 141 2S 0.89841 142 2PX 0.95588 143 2PY 0.85208 144 2PZ 1.12285 145 3S 1.00851 146 3PX 0.59408 147 3PY 0.45780 148 3PZ 0.74085 149 4XX -0.00094 150 4YY 0.02678 151 4ZZ -0.01402 152 4XY 0.00716 153 4XZ 0.00481 154 4YZ 0.00108 155 13 H 1S 0.47539 156 2S 0.11719 157 14 H 1S 0.52972 158 2S 0.32915 159 15 H 1S 0.53384 160 2S 0.34414 161 16 H 1S 0.51099 162 2S 0.16166 163 17 O 1S 1.99242 164 2S 0.90038 165 2PX 1.08471 166 2PY 0.93091 167 2PZ 0.86471 168 3S 1.05160 169 3PX 0.65791 170 3PY 0.44697 171 3PZ 0.57580 172 4XX -0.01293 173 4YY -0.00148 174 4ZZ -0.01053 175 4XY 0.00772 176 4XZ 0.00140 177 4YZ 0.00873 178 18 H 1S 0.51947 179 2S 0.29133 180 19 H 1S 0.52847 181 2S 0.32935 182 20 H 1S 0.51947 183 2S 0.29133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315896 0.342960 -0.111961 0.006286 -0.000477 0.000000 2 C 0.342960 4.319119 0.266674 -0.029381 0.005170 -0.000072 3 N -0.111961 0.266674 7.245770 0.223339 -0.053916 0.005101 4 C 0.006286 -0.029381 0.223339 4.551533 0.500272 -0.015521 5 C -0.000477 0.005170 -0.053916 0.500272 5.031457 0.536363 6 C 0.000000 -0.000072 0.005101 -0.015521 0.536363 4.921802 7 C 0.000000 -0.000002 0.000292 -0.035810 -0.021751 0.546743 8 C 0.000006 0.000408 0.005834 -0.018905 -0.042627 -0.064882 9 C 0.000469 -0.003195 -0.064682 0.566937 -0.060988 -0.037849 10 H 0.000502 0.002282 -0.012396 -0.025027 0.005837 0.000210 11 H 0.000000 -0.000001 -0.000109 0.003039 0.000785 0.005225 12 O 0.000000 0.000000 0.000000 0.000126 0.003242 -0.050630 13 H 0.000000 0.000000 0.000000 -0.000048 -0.000171 0.006169 14 H 0.000000 0.000001 -0.000084 0.003997 -0.041284 0.346596 15 H 0.000001 0.000067 -0.009770 -0.047193 0.344554 -0.036115 16 H 0.002765 -0.017879 0.292545 -0.028299 -0.005651 0.000016 17 O -0.079019 0.579196 -0.085005 -0.004544 0.000300 -0.000003 18 H 0.362216 -0.020021 0.001235 -0.000113 0.000007 0.000000 19 H 0.338441 -0.027127 0.006488 0.000287 -0.000019 0.000000 20 H 0.362216 -0.020021 0.001235 -0.000113 0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000469 0.000502 0.000000 0.000000 2 C -0.000002 0.000408 -0.003195 0.002282 -0.000001 0.000000 3 N 0.000292 0.005834 -0.064682 -0.012396 -0.000109 0.000000 4 C -0.035810 -0.018905 0.566937 -0.025027 0.003039 0.000126 5 C -0.021751 -0.042627 -0.060988 0.005837 0.000785 0.003242 6 C 0.546743 -0.064882 -0.037849 0.000210 0.005225 -0.050630 7 C 4.487810 0.495951 -0.007425 0.003040 -0.046399 0.283451 8 C 0.495951 5.137087 0.443347 -0.036032 0.345545 -0.059981 9 C -0.007425 0.443347 5.017674 0.336257 -0.031781 0.004526 10 H 0.003040 -0.036032 0.336257 0.514494 -0.005415 -0.000036 11 H -0.046399 0.345545 -0.031781 -0.005415 0.604799 -0.005486 12 O 0.283451 -0.059981 0.004526 -0.000036 -0.005486 8.230706 13 H -0.031821 -0.004251 0.000600 -0.000011 0.007048 0.242975 14 H -0.034147 0.007020 0.000088 0.000010 -0.000186 -0.001253 15 H 0.004428 0.000343 0.006300 -0.000159 0.000015 -0.000059 16 H -0.000015 -0.000032 0.005300 -0.000176 0.000004 0.000000 17 O -0.000002 0.000824 -0.008401 0.026814 -0.000003 0.000000 18 H 0.000000 0.000000 0.000003 -0.000003 0.000000 0.000000 19 H 0.000000 0.000000 -0.000033 -0.000018 0.000000 0.000000 20 H 0.000000 0.000000 0.000003 -0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.002765 -0.079019 0.362216 2 C 0.000000 0.000001 0.000067 -0.017879 0.579196 -0.020021 3 N 0.000000 -0.000084 -0.009770 0.292545 -0.085005 0.001235 4 C -0.000048 0.003997 -0.047193 -0.028299 -0.004544 -0.000113 5 C -0.000171 -0.041284 0.344554 -0.005651 0.000300 0.000007 6 C 0.006169 0.346596 -0.036115 0.000016 -0.000003 0.000000 7 C -0.031821 -0.034147 0.004428 -0.000015 -0.000002 0.000000 8 C -0.004251 0.007020 0.000343 -0.000032 0.000824 0.000000 9 C 0.000600 0.000088 0.006300 0.005300 -0.008401 0.000003 10 H -0.000011 0.000010 -0.000159 -0.000176 0.026814 -0.000003 11 H 0.007048 -0.000186 0.000015 0.000004 -0.000003 0.000000 12 O 0.242975 -0.001253 -0.000059 0.000000 0.000000 0.000000 13 H 0.372421 -0.000336 0.000006 0.000000 0.000000 0.000000 14 H -0.000336 0.585131 -0.006661 -0.000017 0.000000 0.000000 15 H 0.000006 -0.006661 0.613463 0.008780 0.000003 0.000000 16 H 0.000000 -0.000017 0.008780 0.409121 0.003343 -0.000111 17 O 0.000000 0.000000 0.000003 0.003343 8.060268 0.000694 18 H 0.000000 0.000000 0.000000 -0.000111 0.000694 0.516477 19 H 0.000000 0.000000 -0.000023 0.003062 0.003151 -0.025721 20 H 0.000000 0.000000 0.000000 -0.000111 0.000694 -0.023859 19 20 1 C 0.338441 0.362216 2 C -0.027127 -0.020021 3 N 0.006488 0.001235 4 C 0.000287 -0.000113 5 C -0.000019 0.000007 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C -0.000033 0.000003 10 H -0.000018 -0.000003 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000023 0.000000 16 H 0.003062 -0.000111 17 O 0.003151 0.000694 18 H -0.025721 -0.023859 19 H 0.585053 -0.025721 20 H -0.025721 0.516477 Mulliken charges: 1 1 C -0.540303 2 C 0.601822 3 N -0.710590 4 C 0.349138 5 C -0.201110 6 C -0.163153 7 C 0.355655 8 C -0.209657 9 C -0.167150 10 H 0.189829 11 H 0.122922 12 O -0.647581 13 H 0.407419 14 H 0.141125 15 H 0.122017 16 H 0.327355 17 O -0.498309 18 H 0.189196 19 H 0.142179 20 H 0.189196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019732 2 C 0.601822 3 N -0.383235 4 C 0.349138 5 C -0.079093 6 C -0.022028 7 C 0.355655 8 C -0.086735 9 C 0.022680 12 O -0.240162 17 O -0.498309 Electronic spatial extent (au): = 2252.1342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6187 Y= 1.9509 Z= 0.0000 Tot= 2.0466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6805 YY= -46.9134 ZZ= -66.0151 XY= -9.5726 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8108 YY= 13.9562 ZZ= -5.1454 XY= -9.5726 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2651 YYY= -23.6149 ZZZ= 0.0000 XYY= 14.4053 XXY= 17.8741 XXZ= 0.0000 XZZ= -6.4796 YZZ= -0.4526 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2127.3732 YYYY= -623.9659 ZZZZ= -69.0428 XXXY= 310.3966 XXXZ= 0.0000 YYYX= 265.5315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -377.4827 XXZZ= -346.8240 YYZZ= -147.4684 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 121.8314 N-N= 5.700284074353D+02 E-N=-2.341068983628D+03 KE= 5.106940295955D+02 Symmetry A' KE= 4.905541639833D+02 Symmetry A" KE= 2.013986561226D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176847 29.025900 2 O -19.113503 29.026171 3 O -14.376714 21.955287 4 O -10.293246 15.886455 5 O -10.246068 15.884733 6 O -10.230463 15.882788 7 O -10.196042 15.880912 8 O -10.195994 15.879844 9 O -10.189616 15.879123 10 O -10.188049 15.880124 11 O -10.185103 15.880903 12 O -1.056330 2.543010 13 O -1.033822 2.460358 14 O -0.939025 2.079311 15 O -0.844435 1.601526 16 O -0.759071 1.599396 17 O -0.749705 1.594117 18 O -0.718425 1.668143 19 O -0.632360 1.461210 20 O -0.626843 1.750766 21 O -0.570537 1.599793 22 O -0.544314 1.766014 23 O -0.538008 1.292612 24 O -0.482277 1.612597 25 O -0.460021 1.598604 26 O -0.451746 1.110368 27 O -0.442248 1.349104 28 O -0.422870 1.287565 29 O -0.420173 1.400469 30 O -0.407591 1.289511 31 O -0.401586 2.064179 32 O -0.395617 1.616987 33 O -0.384975 1.425510 34 O -0.375568 1.879692 35 O -0.342266 1.637056 36 O -0.337600 1.615520 37 O -0.284834 1.833953 38 O -0.252561 1.127401 39 O -0.249440 2.352331 40 O -0.201285 1.667669 41 V -0.002493 1.375282 42 V -0.001684 1.722565 43 V 0.054799 1.889966 44 V 0.061133 1.114665 45 V 0.072173 1.193681 46 V 0.100061 1.171252 47 V 0.126253 1.077466 48 V 0.145393 1.028482 49 V 0.163675 1.251915 50 V 0.172386 1.381221 51 V 0.175794 1.232882 52 V 0.177018 1.526154 53 V 0.203049 1.922858 54 V 0.223664 1.574804 55 V 0.236119 2.129022 56 V 0.257968 2.276074 57 V 0.300251 1.809967 58 V 0.319561 1.743659 59 V 0.336575 1.907342 60 V 0.344715 1.815345 61 V 0.375335 2.132126 62 V 0.418161 2.260705 63 V 0.495681 1.963427 64 V 0.512907 1.989565 65 V 0.520575 2.091017 66 V 0.532031 1.891700 67 V 0.534963 2.224887 68 V 0.543339 1.802525 69 V 0.559864 2.232952 70 V 0.577899 2.191105 71 V 0.582560 1.949525 72 V 0.590089 2.260565 73 V 0.594467 2.078235 74 V 0.615940 2.518313 75 V 0.620925 2.391397 76 V 0.628373 2.126247 77 V 0.629064 2.050232 78 V 0.656308 2.419025 79 V 0.670730 2.195447 80 V 0.684369 2.762982 81 V 0.704224 2.197279 82 V 0.735433 2.616345 83 V 0.757897 2.578738 84 V 0.771860 2.364323 85 V 0.803573 2.497352 86 V 0.819382 2.746631 87 V 0.824729 2.772647 88 V 0.844300 2.718644 89 V 0.855648 2.889876 90 V 0.871802 2.681896 91 V 0.885190 2.611205 92 V 0.892085 2.652443 93 V 0.904349 2.898375 94 V 0.910670 2.581016 95 V 0.946122 2.679589 96 V 0.951349 2.483566 97 V 0.960870 3.392130 98 V 0.969905 2.520261 99 V 0.987780 2.572669 100 V 0.994319 2.439202 101 V 1.026441 2.399845 102 V 1.041097 3.454694 103 V 1.064193 2.782790 104 V 1.137182 2.572874 105 V 1.160390 2.433472 106 V 1.183628 2.441933 107 V 1.233179 2.939336 108 V 1.238720 2.388479 109 V 1.242775 2.642940 110 V 1.286429 2.458784 111 V 1.312482 2.840567 112 V 1.337835 2.491510 113 V 1.351601 2.937458 114 V 1.361680 2.499334 115 V 1.380276 2.533000 116 V 1.451804 2.625511 117 V 1.456422 2.638651 118 V 1.461952 2.641576 119 V 1.501105 2.710706 120 V 1.513528 2.713191 121 V 1.539665 2.762493 122 V 1.581729 2.896073 123 V 1.673719 2.895690 124 V 1.708630 2.956175 125 V 1.733986 2.820103 126 V 1.753216 3.131279 127 V 1.786136 3.077533 128 V 1.808116 3.362575 129 V 1.809667 2.832277 130 V 1.821106 3.382389 131 V 1.841752 3.127004 132 V 1.870015 3.052722 133 V 1.870657 3.147082 134 V 1.912193 3.107575 135 V 1.940300 3.167660 136 V 1.944249 3.376674 137 V 1.967579 3.469048 138 V 1.978734 3.469647 139 V 2.032892 3.239725 140 V 2.050029 3.514868 141 V 2.060494 3.649591 142 V 2.127765 3.562641 143 V 2.131779 3.593631 144 V 2.142489 3.337629 145 V 2.208455 3.559081 146 V 2.214826 3.624318 147 V 2.256678 3.733685 148 V 2.277411 3.543228 149 V 2.308697 3.561208 150 V 2.319507 4.024129 151 V 2.331857 3.589091 152 V 2.345892 3.883200 153 V 2.401889 3.867230 154 V 2.424750 3.701994 155 V 2.447642 4.044037 156 V 2.499786 3.745639 157 V 2.537217 4.201662 158 V 2.587134 4.308641 159 V 2.644337 4.226042 160 V 2.649931 3.931829 161 V 2.678689 4.583778 162 V 2.706143 3.987838 163 V 2.728669 4.496536 164 V 2.754880 4.552732 165 V 2.820353 4.553994 166 V 2.884349 4.661242 167 V 2.943105 4.764037 168 V 2.964713 4.790354 169 V 2.993949 4.957901 170 V 3.070668 4.967080 171 V 3.295232 5.282169 172 V 3.434369 5.306020 173 V 3.938398 10.658437 174 V 4.038391 10.418060 175 V 4.093289 10.195243 176 V 4.116179 10.207981 177 V 4.123594 10.546566 178 V 4.177927 10.463655 179 V 4.235582 10.484818 180 V 4.330983 10.181737 181 V 4.406161 10.365752 182 V 4.537842 10.558008 183 V 4.776377 10.561241 Total kinetic energy from orbitals= 5.106940295955D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286687/Gau-7948.EIn" output file "/scratch/webmo-13362/286687/Gau-7948.EOu" message file "/scratch/webmo-13362/286687/Gau-7948.EMs" fchk file "/scratch/webmo-13362/286687/Gau-7948.EFC" mat. el file "/scratch/webmo-13362/286687/Gau-7948.EUF" Writing Wrt12E file "/scratch/webmo-13362/286687/Gau-7948.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 16836 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H9O2N acetaminophen Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19601 2 C 1 s Val( 2s) 1.13940 -0.21521 3 C 1 s Ryd( 3s) 0.00033 1.35441 4 C 1 s Ryd( 4s) 0.00002 4.16133 5 C 1 px Val( 2p) 1.20829 -0.09941 6 C 1 px Ryd( 3p) 0.00184 0.60791 7 C 1 py Val( 2p) 1.14867 -0.08612 8 C 1 py Ryd( 3p) 0.00127 0.60677 9 C 1 pz Val( 2p) 1.26413 -0.10611 10 C 1 pz Ryd( 3p) 0.00050 0.60734 11 C 1 dxy Ryd( 3d) 0.00123 2.19307 12 C 1 dxz Ryd( 3d) 0.00134 2.15518 13 C 1 dyz Ryd( 3d) 0.00017 1.75430 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.02395 15 C 1 dz2 Ryd( 3d) 0.00100 2.07589 16 C 2 s Cor( 1s) 2.00000 -10.29322 17 C 2 s Val( 2s) 0.78441 -0.08006 18 C 2 s Ryd( 3s) 0.00381 1.29831 19 C 2 s Ryd( 4s) 0.00032 3.49148 20 C 2 px Val( 2p) 0.84172 0.03386 21 C 2 px Ryd( 3p) 0.00705 0.76526 22 C 2 py Val( 2p) 0.83797 0.03818 23 C 2 py Ryd( 3p) 0.01645 0.87260 24 C 2 pz Val( 2p) 0.80365 -0.11164 25 C 2 pz Ryd( 3p) 0.00202 0.59708 26 C 2 dxy Ryd( 3d) 0.00261 2.56478 27 C 2 dxz Ryd( 3d) 0.00160 1.97188 28 C 2 dyz Ryd( 3d) 0.00196 2.08048 29 C 2 dx2y2 Ryd( 3d) 0.00272 2.45459 30 C 2 dz2 Ryd( 3d) 0.00041 2.29389 31 N 3 s Cor( 1s) 2.00000 -14.37666 32 N 3 s Val( 2s) 1.25522 -0.42476 33 N 3 s Ryd( 3s) 0.00066 1.60257 34 N 3 s Ryd( 4s) 0.00003 3.97504 35 N 3 px Val( 2p) 1.31187 -0.21354 36 N 3 px Ryd( 3p) 0.00123 1.24859 37 N 3 py Val( 2p) 1.37963 -0.23225 38 N 3 py Ryd( 3p) 0.00222 1.38143 39 N 3 pz Val( 2p) 1.66815 -0.25777 40 N 3 pz Ryd( 3p) 0.00214 0.78861 41 N 3 dxy Ryd( 3d) 0.00081 2.39246 42 N 3 dxz Ryd( 3d) 0.00061 1.89262 43 N 3 dyz Ryd( 3d) 0.00016 1.73772 44 N 3 dx2y2 Ryd( 3d) 0.00125 2.44373 45 N 3 dz2 Ryd( 3d) 0.00120 2.20145 46 C 4 s Cor( 1s) 2.00000 -10.23043 47 C 4 s Val( 2s) 0.83974 -0.05544 48 C 4 s Ryd( 3s) 0.00080 1.00876 49 C 4 s Ryd( 4s) 0.00009 4.20566 50 C 4 px Val( 2p) 0.94227 0.00690 51 C 4 px Ryd( 3p) 0.00604 1.08049 52 C 4 py Val( 2p) 1.03066 -0.00035 53 C 4 py Ryd( 3p) 0.00535 1.04858 54 C 4 pz Val( 2p) 1.04345 -0.10714 55 C 4 pz Ryd( 3p) 0.00130 0.67205 56 C 4 dxy Ryd( 3d) 0.00113 2.48219 57 C 4 dxz Ryd( 3d) 0.00096 1.93659 58 C 4 dyz Ryd( 3d) 0.00084 1.94906 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.51539 60 C 4 dz2 Ryd( 3d) 0.00052 2.33972 61 C 5 s Cor( 1s) 2.00000 -10.19596 62 C 5 s Val( 2s) 0.95499 -0.09085 63 C 5 s Ryd( 3s) 0.00050 1.34400 64 C 5 s Ryd( 4s) 0.00006 3.96373 65 C 5 px Val( 2p) 1.05650 -0.00119 66 C 5 px Ryd( 3p) 0.00351 0.73601 67 C 5 py Val( 2p) 1.18781 -0.04900 68 C 5 py Ryd( 3p) 0.00444 1.14635 69 C 5 pz Val( 2p) 1.03624 -0.10863 70 C 5 pz Ryd( 3p) 0.00047 0.62161 71 C 5 dxy Ryd( 3d) 0.00071 2.39004 72 C 5 dxz Ryd( 3d) 0.00064 1.94303 73 C 5 dyz Ryd( 3d) 0.00032 1.79653 74 C 5 dx2y2 Ryd( 3d) 0.00104 2.38081 75 C 5 dz2 Ryd( 3d) 0.00077 2.27097 76 C 6 s Cor( 1s) 2.00000 -10.18803 77 C 6 s Val( 2s) 0.96527 -0.08969 78 C 6 s Ryd( 3s) 0.00065 1.26236 79 C 6 s Ryd( 4s) 0.00006 4.03341 80 C 6 px Val( 2p) 1.17626 -0.03141 81 C 6 px Ryd( 3p) 0.00485 1.07333 82 C 6 py Val( 2p) 1.07956 -0.00945 83 C 6 py Ryd( 3p) 0.00435 0.80362 84 C 6 pz Val( 2p) 1.04058 -0.10219 85 C 6 pz Ryd( 3p) 0.00077 0.62698 86 C 6 dxy Ryd( 3d) 0.00076 2.38407 87 C 6 dxz Ryd( 3d) 0.00045 1.82991 88 C 6 dyz Ryd( 3d) 0.00052 1.92086 89 C 6 dx2y2 Ryd( 3d) 0.00098 2.37638 90 C 6 dz2 Ryd( 3d) 0.00077 2.27173 91 C 7 s Cor( 1s) 2.00000 -10.24603 92 C 7 s Val( 2s) 0.83880 -0.07162 93 C 7 s Ryd( 3s) 0.00122 1.22641 94 C 7 s Ryd( 4s) 0.00012 3.96363 95 C 7 px Val( 2p) 0.85190 0.01299 96 C 7 px Ryd( 3p) 0.00843 0.94543 97 C 7 py Val( 2p) 0.98575 -0.00654 98 C 7 py Ryd( 3p) 0.00289 0.88713 99 C 7 pz Val( 2p) 0.99108 -0.10665 100 C 7 pz Ryd( 3p) 0.00066 0.65088 101 C 7 dxy Ryd( 3d) 0.00146 2.43169 102 C 7 dxz Ryd( 3d) 0.00155 1.97038 103 C 7 dyz Ryd( 3d) 0.00103 1.93455 104 C 7 dx2y2 Ryd( 3d) 0.00152 2.49794 105 C 7 dz2 Ryd( 3d) 0.00054 2.33106 106 C 8 s Cor( 1s) 2.00000 -10.18957 107 C 8 s Val( 2s) 0.96649 -0.09365 108 C 8 s Ryd( 3s) 0.00052 1.27990 109 C 8 s Ryd( 4s) 0.00008 4.03100 110 C 8 px Val( 2p) 1.06551 -0.00193 111 C 8 px Ryd( 3p) 0.00405 0.74779 112 C 8 py Val( 2p) 1.19184 -0.04596 113 C 8 py Ryd( 3p) 0.00435 1.14168 114 C 8 pz Val( 2p) 1.06555 -0.10661 115 C 8 pz Ryd( 3p) 0.00057 0.62803 116 C 8 dxy Ryd( 3d) 0.00074 2.38913 117 C 8 dxz Ryd( 3d) 0.00059 1.95015 118 C 8 dyz Ryd( 3d) 0.00036 1.79852 119 C 8 dx2y2 Ryd( 3d) 0.00103 2.37652 120 C 8 dz2 Ryd( 3d) 0.00079 2.27120 121 C 9 s Cor( 1s) 2.00000 -10.18509 122 C 9 s Val( 2s) 0.96262 -0.07911 123 C 9 s Ryd( 3s) 0.00068 1.27937 124 C 9 s Ryd( 4s) 0.00006 4.03807 125 C 9 px Val( 2p) 1.19063 -0.02887 126 C 9 px Ryd( 3p) 0.00420 1.11482 127 C 9 py Val( 2p) 1.07524 0.00425 128 C 9 py Ryd( 3p) 0.00471 0.86172 129 C 9 pz Val( 2p) 0.99709 -0.09536 130 C 9 pz Ryd( 3p) 0.00065 0.63787 131 C 9 dxy Ryd( 3d) 0.00081 2.41487 132 C 9 dxz Ryd( 3d) 0.00045 1.83333 133 C 9 dyz Ryd( 3d) 0.00052 1.92170 134 C 9 dx2y2 Ryd( 3d) 0.00097 2.40038 135 C 9 dz2 Ryd( 3d) 0.00075 2.28455 136 H 10 s Val( 1s) 0.72133 0.15093 137 H 10 s Ryd( 2s) 0.00170 0.67869 138 H 11 s Val( 1s) 0.76607 0.09170 139 H 11 s Ryd( 2s) 0.00100 0.59546 140 O 12 s Cor( 1s) 2.00000 -19.17680 141 O 12 s Val( 2s) 1.66411 -0.73203 142 O 12 s Ryd( 3s) 0.00036 2.20853 143 O 12 s Ryd( 4s) 0.00003 3.46174 144 O 12 px Val( 2p) 1.65850 -0.31259 145 O 12 px Ryd( 3p) 0.00151 1.09471 146 O 12 py Val( 2p) 1.47882 -0.28990 147 O 12 py Ryd( 3p) 0.00142 1.31413 148 O 12 pz Val( 2p) 1.87607 -0.30922 149 O 12 pz Ryd( 3p) 0.00127 0.96059 150 O 12 dxy Ryd( 3d) 0.00249 2.34890 151 O 12 dxz Ryd( 3d) 0.00227 1.89994 152 O 12 dyz Ryd( 3d) 0.00029 1.77470 153 O 12 dx2y2 Ryd( 3d) 0.00231 2.28425 154 O 12 dz2 Ryd( 3d) 0.00178 2.16363 155 H 13 s Val( 1s) 0.51231 0.13267 156 H 13 s Ryd( 2s) 0.00147 0.64649 157 H 14 s Val( 1s) 0.74900 0.11207 158 H 14 s Ryd( 2s) 0.00110 0.58774 159 H 15 s Val( 1s) 0.76892 0.08739 160 H 15 s Ryd( 2s) 0.00102 0.59010 161 H 16 s Val( 1s) 0.58220 0.12490 162 H 16 s Ryd( 2s) 0.00181 0.63913 163 O 17 s Cor( 1s) 2.00000 -19.11339 164 O 17 s Val( 2s) 1.70102 -0.64561 165 O 17 s Ryd( 3s) 0.00057 1.98928 166 O 17 s Ryd( 4s) 0.00005 3.61073 167 O 17 px Val( 2p) 1.82196 -0.23710 168 O 17 px Ryd( 3p) 0.00175 1.23806 169 O 17 py Val( 2p) 1.61125 -0.25328 170 O 17 py Ryd( 3p) 0.00052 1.37269 171 O 17 pz Val( 2p) 1.47398 -0.22379 172 O 17 pz Ryd( 3p) 0.00083 1.04480 173 O 17 dxy Ryd( 3d) 0.00364 2.30114 174 O 17 dxz Ryd( 3d) 0.00051 1.85968 175 O 17 dyz Ryd( 3d) 0.00332 1.99895 176 O 17 dx2y2 Ryd( 3d) 0.00378 2.32223 177 O 17 dz2 Ryd( 3d) 0.00119 2.08715 178 H 18 s Val( 1s) 0.73638 0.09432 179 H 18 s Ryd( 2s) 0.00085 0.64479 180 H 19 s Val( 1s) 0.77414 0.07122 181 H 19 s Ryd( 2s) 0.00089 0.65569 182 H 20 s Val( 1s) 0.73638 0.09432 183 H 20 s Ryd( 2s) 0.00085 0.64479 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76861 1.99999 4.76050 0.00812 6.76861 C 2 0.69331 2.00000 3.26776 0.03893 5.30669 N 3 -0.62517 2.00000 5.61487 0.01030 7.62517 C 4 0.12611 2.00000 3.85612 0.01777 5.87389 C 5 -0.24801 2.00000 4.23554 0.01248 6.24801 C 6 -0.27583 2.00000 4.26168 0.01416 6.27583 C 7 0.31305 2.00000 3.66753 0.01942 5.68695 C 8 -0.30248 2.00000 4.28939 0.01309 6.30248 C 9 -0.23937 2.00000 4.22559 0.01379 6.23937 H 10 0.27698 0.00000 0.72133 0.00170 0.72302 H 11 0.23292 0.00000 0.76607 0.00100 0.76708 O 12 -0.69124 2.00000 6.67750 0.01374 8.69124 H 13 0.48622 0.00000 0.51231 0.00147 0.51378 H 14 0.24990 0.00000 0.74900 0.00110 0.75010 H 15 0.23006 0.00000 0.76892 0.00102 0.76994 H 16 0.41599 0.00000 0.58220 0.00181 0.58401 O 17 -0.62436 2.00000 6.60820 0.01616 8.62436 H 18 0.26277 0.00000 0.73638 0.00085 0.73723 H 19 0.22498 0.00000 0.77414 0.00089 0.77502 H 20 0.26277 0.00000 0.73638 0.00085 0.73723 ==================================================================== * Total * 0.00000 21.99996 57.81140 0.18864 80.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 57.81140 ( 99.6748% of 58) Natural Minimal Basis 79.81136 ( 99.7642% of 80) Natural Rydberg Basis 0.18864 ( 0.2358% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.62) C 2 [core]2s( 0.78)2p( 2.48)3p( 0.03)3d( 0.01) N 3 [core]2s( 1.26)2p( 4.36)3p( 0.01) C 4 [core]2s( 0.84)2p( 3.02)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.28)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.30)3p( 0.01) C 7 [core]2s( 0.84)2p( 2.83)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.97)2p( 3.32)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.26)3p( 0.01) H 10 1s( 0.72) H 11 1s( 0.77) O 12 [core]2s( 1.66)2p( 5.01)3d( 0.01) H 13 1s( 0.51) H 14 1s( 0.75) H 15 1s( 0.77) H 16 1s( 0.58) O 17 [core]2s( 1.70)2p( 4.91)3d( 0.01) H 18 1s( 0.74) H 19 1s( 0.77) H 20 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 76.27633 3.72367 11 22 0 7 5 4 2 2 1.87 76.15814 3.84186 11 21 0 8 5 4 3 2 1.86 76.15813 3.84187 11 21 0 8 4 4 4 2 1.80 76.28925 3.71075 11 22 0 7 3 4 5 2 1.72 76.93538 3.06462 11 23 0 6 2 4 6 2 1.70 77.56656 2.43344 11 24 0 5 1 4 7 2 1.66 77.48050 2.51950 11 23 0 6 1 4 8 2 1.65 77.48050 2.51950 11 23 0 6 1 4 9 2 1.64 78.04380 1.95620 11 24 0 5 0 4 10 2 1.63 78.04380 1.95620 11 24 0 5 0 4 11 2 1.51 78.04380 1.95620 11 24 0 5 0 4 12 2 1.50 78.04380 1.95620 11 24 0 5 0 4 13 2 1.49 78.04380 1.95620 11 24 0 5 0 4 14 2 1.48 77.53865 2.46135 11 23 0 6 0 5 15 2 1.47 77.02410 2.97590 11 22 0 7 0 5 16 2 1.44 77.02410 2.97590 11 22 0 7 0 5 17 2 1.43 77.02410 2.97590 11 22 0 7 0 5 18 2 1.42 76.45205 3.54795 11 21 0 8 0 6 19 2 1.64 78.04380 1.95620 11 24 0 5 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 56.04384 ( 96.627% of 58) ================== ============================= Total Lewis 78.04380 ( 97.555% of 80) ----------------------------------------------------- Valence non-Lewis 1.83196 ( 2.290% of 80) Rydberg non-Lewis 0.12425 ( 0.155% of 80) ================== ============================= Total non-Lewis 1.95620 ( 2.445% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.66835) LP ( 1) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0072 0.0000 -0.0078 -0.0022 0.0000 0.0000 13. (1.98026) LP ( 1) O 12 s( 45.42%)p 1.20( 54.50%)d 0.00( 0.08%) 0.0000 0.6739 0.0051 0.0000 0.7003 -0.0060 0.2334 -0.0034 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0210 0.0088 14. (1.87862) LP ( 2) O 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0094 0.0000 -0.0339 -0.0108 0.0000 0.0000 15. (1.97518) LP ( 1) O 17 s( 59.07%)p 0.69( 40.89%)d 0.00( 0.05%) 0.0000 0.7685 0.0081 -0.0009 -0.2419 0.0000 -0.5919 0.0006 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0122 0.0114 16. (1.86165) LP ( 2) O 17 s( 0.01%)p99.99( 99.80%)d15.94( 0.19%) 0.0000 0.0097 0.0047 0.0010 0.9290 0.0102 -0.3671 -0.0051 0.0000 0.0000 0.0305 0.0000 0.0000 0.0308 -0.0006 17. (1.98689) BD ( 1) C 1- C 2 ( 51.39%) 0.7169* C 1 s( 27.03%)p 2.70( 72.90%)d 0.00( 0.07%) 0.0000 0.5199 -0.0042 -0.0026 0.5580 -0.0018 -0.6462 -0.0067 0.0000 0.0000 -0.0232 0.0000 0.0000 -0.0030 -0.0116 ( 48.61%) 0.6972* C 2 s( 35.61%)p 1.81( 64.33%)d 0.00( 0.06%) 0.0000 0.5961 0.0275 -0.0034 -0.5091 0.0002 0.6193 -0.0247 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0112 -0.0083 18. (1.97795) BD ( 1) C 1- H 18 ( 62.94%) 0.7933* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4898 0.0008 0.0008 -0.5077 -0.0031 -0.0448 0.0096 0.7067 -0.0032 0.0023 -0.0220 -0.0051 0.0068 0.0146 ( 37.06%) 0.6088* H 18 s(100.00%) 1.0000 0.0005 19. (1.99013) BD ( 1) C 1- H 19 ( 61.31%) 0.7830* C 1 s( 24.97%)p 3.00( 74.95%)d 0.00( 0.08%) 0.0000 0.4997 -0.0007 0.0007 0.4148 -0.0139 0.7597 0.0091 0.0000 0.0000 0.0214 0.0000 0.0000 -0.0114 -0.0158 ( 38.69%) 0.6220* H 19 s(100.00%) 1.0000 0.0010 20. (1.97795) BD ( 1) C 1- H 20 ( 62.94%) 0.7933* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4898 0.0008 0.0008 -0.5077 -0.0031 -0.0448 0.0096 -0.7067 0.0032 0.0023 0.0220 0.0051 0.0068 0.0146 ( 37.06%) 0.6088* H 20 s(100.00%) 1.0000 0.0005 21. (1.99145) BD ( 1) C 2- N 3 ( 36.43%) 0.6036* C 2 s( 31.27%)p 2.19( 68.61%)d 0.00( 0.13%) 0.0000 0.5591 -0.0081 0.0042 0.8169 0.0240 0.1348 0.0083 0.0000 0.0000 0.0143 0.0000 0.0000 0.0292 -0.0152 ( 63.57%) 0.7973* N 3 s( 37.07%)p 1.70( 62.86%)d 0.00( 0.07%) 0.0000 0.6089 -0.0033 0.0017 -0.7647 -0.0052 -0.2090 0.0080 0.0000 0.0000 0.0101 0.0000 0.0000 0.0170 -0.0165 22. (1.99488) BD ( 1) C 2- O 17 ( 34.71%) 0.5892* C 2 s( 33.06%)p 2.02( 66.79%)d 0.00( 0.15%) 0.0000 0.5741 -0.0311 0.0029 -0.2644 -0.0245 -0.7709 -0.0566 0.0000 0.0000 0.0205 0.0000 0.0000 -0.0286 -0.0160 ( 65.29%) 0.8080* O 17 s( 40.91%)p 1.44( 58.77%)d 0.01( 0.32%) 0.0000 0.6394 -0.0150 0.0019 0.2760 -0.0039 0.7151 -0.0109 0.0000 0.0000 0.0341 0.0000 0.0000 -0.0362 -0.0265 23. (1.99238) BD ( 2) C 2- O 17 ( 30.21%) 0.5496* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0408 0.0000 -0.0162 -0.0475 0.0000 0.0000 ( 69.79%) 0.8354* O 17 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0116 0.0000 0.0189 0.0479 0.0000 0.0000 24. (1.98684) BD ( 1) N 3- C 4 ( 61.76%) 0.7859* N 3 s( 36.49%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 0.6040 -0.0029 0.0012 0.6184 0.0039 -0.5021 0.0055 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0037 -0.0174 ( 38.24%) 0.6184* C 4 s( 28.03%)p 2.56( 71.87%)d 0.00( 0.10%) 0.0000 0.5291 -0.0199 0.0005 -0.6926 -0.0135 0.4883 0.0200 0.0000 0.0000 -0.0251 0.0000 0.0000 0.0070 -0.0178 25. (1.98446) BD ( 1) N 3- H 16 ( 71.21%) 0.8438* N 3 s( 26.33%)p 2.79( 73.58%)d 0.00( 0.08%) 0.0000 0.5132 0.0021 -0.0030 0.1795 -0.0021 0.8388 0.0070 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0197 -0.0192 ( 28.79%) 0.5366* H 16 s(100.00%) 1.0000 0.0057 26. (1.97647) BD ( 1) C 4- C 5 ( 50.86%) 0.7132* C 4 s( 35.24%)p 1.84( 64.71%)d 0.00( 0.05%) 0.0000 0.5937 0.0036 0.0000 0.7143 -0.0133 0.3693 0.0141 0.0000 0.0000 0.0160 0.0000 0.0000 0.0082 -0.0131 ( 49.14%) 0.7010* C 5 s( 35.08%)p 1.85( 64.85%)d 0.00( 0.07%) 0.0000 0.5923 -0.0054 0.0021 -0.7377 -0.0176 -0.3221 0.0149 0.0000 0.0000 0.0157 0.0000 0.0000 0.0130 -0.0169 27. (1.97426) BD ( 1) C 4- C 9 ( 51.34%) 0.7165* C 4 s( 36.60%)p 1.73( 63.36%)d 0.00( 0.04%) 0.0000 0.6049 0.0077 -0.0006 -0.0948 -0.0154 -0.7902 0.0049 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0163 -0.0122 ( 48.66%) 0.6976* C 9 s( 34.04%)p 1.94( 65.88%)d 0.00( 0.07%) 0.0000 0.5834 -0.0064 0.0022 0.0258 -0.0214 0.8109 0.0112 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0208 -0.0169 28. (1.64993) BD ( 2) C 4- C 9 ( 51.83%) 0.7199* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0146 0.0000 0.0066 -0.0150 0.0000 0.0000 ( 48.17%) 0.6940* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0040 0.0000 0.0130 0.0188 0.0000 0.0000 29. (1.97539) BD ( 1) C 5- C 6 ( 50.29%) 0.7091* C 5 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 0.6028 -0.0102 0.0002 0.6712 0.0294 -0.4293 0.0176 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0046 -0.0159 ( 49.71%) 0.7051* C 6 s( 36.00%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0000 0.5999 -0.0128 -0.0004 -0.6549 0.0040 0.4573 0.0363 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0104 -0.0162 30. (1.72637) BD ( 2) C 5- C 6 ( 49.83%) 0.7059* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0088 0.0000 0.0095 -0.0179 0.0000 0.0000 ( 50.17%) 0.7083* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 -0.0218 0.0002 0.0000 0.0000 31. (1.98086) BD ( 1) C 5- H 15 ( 61.56%) 0.7846* C 5 s( 28.49%)p 2.51( 71.43%)d 0.00( 0.08%) 0.0000 0.5336 0.0129 -0.0019 0.0597 0.0113 0.8429 -0.0133 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0221 -0.0160 ( 38.44%) 0.6200* H 15 s(100.00%) 1.0000 0.0016 32. (1.97503) BD ( 1) C 6- C 7 ( 49.84%) 0.7060* C 6 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 0.5869 -0.0051 0.0024 -0.0273 0.0284 -0.8081 -0.0154 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0203 -0.0169 ( 50.16%) 0.7082* C 7 s( 36.71%)p 1.72( 63.24%)d 0.00( 0.05%) 0.0000 0.6058 0.0048 -0.0015 0.0935 0.0283 0.7892 -0.0087 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0186 -0.0114 33. (1.97990) BD ( 1) C 6- H 14 ( 62.53%) 0.7907* C 6 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 0.5428 0.0139 -0.0018 0.7541 -0.0131 0.3683 -0.0036 0.0000 0.0000 0.0159 0.0000 0.0000 0.0139 -0.0155 ( 37.47%) 0.6121* H 14 s(100.00%) 1.0000 0.0018 34. (1.98227) BD ( 1) C 7- C 8 ( 50.09%) 0.7078* C 7 s( 37.81%)p 1.64( 62.14%)d 0.00( 0.05%) 0.0000 0.6148 0.0085 -0.0010 -0.6840 0.0089 -0.3916 -0.0144 0.0000 0.0000 0.0168 0.0000 0.0000 0.0096 -0.0117 ( 49.91%) 0.7064* C 8 s( 34.78%)p 1.87( 65.15%)d 0.00( 0.07%) 0.0000 0.5897 -0.0045 0.0025 0.7393 0.0233 0.3225 -0.0203 0.0000 0.0000 0.0162 0.0000 0.0000 0.0133 -0.0170 35. (1.66023) BD ( 2) C 7- C 8 ( 47.05%) 0.6859* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0174 0.0000 -0.0222 -0.0001 0.0000 0.0000 ( 52.95%) 0.7277* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 0.0123 0.0169 0.0000 0.0000 36. (1.99501) BD ( 1) C 7- O 12 ( 32.94%) 0.5739* C 7 s( 25.27%)p 2.95( 74.55%)d 0.01( 0.17%) 0.0000 0.5021 -0.0239 0.0048 0.7218 0.0396 -0.4720 -0.0110 0.0000 0.0000 -0.0329 0.0000 0.0000 0.0147 -0.0209 ( 67.06%) 0.8189* O 12 s( 34.15%)p 1.92( 65.70%)d 0.00( 0.15%) 0.0000 0.5844 0.0011 0.0017 -0.6987 -0.0004 0.4108 0.0041 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0241 -0.0236 37. (1.97377) BD ( 1) C 8- C 9 ( 50.35%) 0.7096* C 8 s( 36.45%)p 1.74( 63.49%)d 0.00( 0.06%) 0.0000 0.6037 -0.0105 0.0002 -0.6693 -0.0281 0.4311 -0.0161 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0040 -0.0161 ( 49.65%) 0.7046* C 9 s( 35.50%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0000 0.5957 -0.0135 -0.0006 0.6641 -0.0034 -0.4494 -0.0372 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0109 -0.0159 38. (1.97931) BD ( 1) C 8- H 11 ( 61.68%) 0.7854* C 8 s( 28.68%)p 2.48( 71.24%)d 0.00( 0.07%) 0.0000 0.5354 0.0118 -0.0027 -0.0591 -0.0112 -0.8418 0.0123 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0219 -0.0160 ( 38.32%) 0.6190* H 11 s(100.00%) 1.0000 0.0016 39. (1.97914) BD ( 1) C 9- H 10 ( 64.11%) 0.8007* C 9 s( 30.40%)p 2.29( 69.54%)d 0.00( 0.07%) 0.0000 0.5511 0.0151 -0.0012 -0.7460 0.0149 -0.3724 0.0036 0.0000 0.0000 0.0163 0.0000 0.0000 0.0134 -0.0153 ( 35.89%) 0.5991* H 10 s(100.00%) 1.0000 0.0042 40. (1.98892) BD ( 1) O 12- H 13 ( 74.53%) 0.8633* O 12 s( 20.38%)p 3.90( 79.42%)d 0.01( 0.20%) 0.0000 0.4513 -0.0120 -0.0016 -0.1405 0.0252 -0.8794 -0.0228 0.0000 0.0000 0.0318 0.0000 0.0000 -0.0197 -0.0243 ( 25.47%) 0.5047* H 13 s(100.00%) 1.0000 -0.0045 ---------------- non-Lewis ---------------------------------------------------- 41. (0.05574) BD*( 1) C 1- C 2 ( 48.61%) 0.6972* C 1 s( 27.03%)p 2.70( 72.90%)d 0.00( 0.07%) 0.0000 -0.5199 0.0042 0.0026 -0.5580 0.0018 0.6462 0.0067 0.0000 0.0000 0.0232 0.0000 0.0000 0.0030 0.0116 ( 51.39%) -0.7169* C 2 s( 35.61%)p 1.81( 64.33%)d 0.00( 0.06%) 0.0000 -0.5961 -0.0275 0.0034 0.5091 -0.0002 -0.6193 0.0247 0.0000 0.0000 0.0198 0.0000 0.0000 0.0112 0.0083 42. (0.00531) BD*( 1) C 1- H 18 ( 37.06%) 0.6088* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4898 -0.0008 -0.0008 0.5077 0.0031 0.0448 -0.0096 -0.7067 0.0032 -0.0023 0.0220 0.0051 -0.0068 -0.0146 ( 62.94%) -0.7933* H 18 s(100.00%) -1.0000 -0.0005 43. (0.00687) BD*( 1) C 1- H 19 ( 38.69%) 0.6220* C 1 s( 24.97%)p 3.00( 74.95%)d 0.00( 0.08%) 0.0000 -0.4997 0.0007 -0.0007 -0.4148 0.0139 -0.7597 -0.0091 0.0000 0.0000 -0.0214 0.0000 0.0000 0.0114 0.0158 ( 61.31%) -0.7830* H 19 s(100.00%) -1.0000 -0.0010 44. (0.00531) BD*( 1) C 1- H 20 ( 37.06%) 0.6088* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4898 -0.0008 -0.0008 0.5077 0.0031 0.0448 -0.0096 0.7067 -0.0032 -0.0023 -0.0220 -0.0051 -0.0068 -0.0146 ( 62.94%) -0.7933* H 20 s(100.00%) -1.0000 -0.0005 45. (0.07762) BD*( 1) C 2- N 3 ( 63.57%) 0.7973* C 2 s( 31.27%)p 2.19( 68.61%)d 0.00( 0.13%) 0.0000 0.5591 -0.0081 0.0042 0.8169 0.0240 0.1348 0.0083 0.0000 0.0000 0.0143 0.0000 0.0000 0.0292 -0.0152 ( 36.43%) -0.6036* N 3 s( 37.07%)p 1.70( 62.86%)d 0.00( 0.07%) 0.0000 0.6089 -0.0033 0.0017 -0.7647 -0.0052 -0.2090 0.0080 0.0000 0.0000 0.0101 0.0000 0.0000 0.0170 -0.0165 46. (0.01259) BD*( 1) C 2- O 17 ( 65.29%) 0.8080* C 2 s( 33.06%)p 2.02( 66.79%)d 0.00( 0.15%) 0.0000 0.5741 -0.0311 0.0029 -0.2644 -0.0245 -0.7709 -0.0566 0.0000 0.0000 0.0205 0.0000 0.0000 -0.0286 -0.0160 ( 34.71%) -0.5892* O 17 s( 40.91%)p 1.44( 58.77%)d 0.01( 0.32%) 0.0000 0.6394 -0.0150 0.0019 0.2760 -0.0039 0.7151 -0.0109 0.0000 0.0000 0.0341 0.0000 0.0000 -0.0362 -0.0265 47. (0.28897) BD*( 2) C 2- O 17 ( 69.79%) 0.8354* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0408 0.0000 -0.0162 -0.0475 0.0000 0.0000 ( 30.21%) -0.5496* O 17 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0116 0.0000 0.0189 0.0479 0.0000 0.0000 48. (0.02830) BD*( 1) N 3- C 4 ( 38.24%) 0.6184* N 3 s( 36.49%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 -0.6040 0.0029 -0.0012 -0.6184 -0.0039 0.5021 -0.0055 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0037 0.0174 ( 61.76%) -0.7859* C 4 s( 28.03%)p 2.56( 71.87%)d 0.00( 0.10%) 0.0000 -0.5291 0.0199 -0.0005 0.6926 0.0135 -0.4883 -0.0200 0.0000 0.0000 0.0251 0.0000 0.0000 -0.0070 0.0178 49. (0.01520) BD*( 1) N 3- H 16 ( 28.79%) 0.5366* N 3 s( 26.33%)p 2.79( 73.58%)d 0.00( 0.08%) 0.0000 -0.5132 -0.0021 0.0030 -0.1795 0.0021 -0.8388 -0.0070 0.0000 0.0000 -0.0087 0.0000 0.0000 0.0197 0.0192 ( 71.21%) -0.8438* H 16 s(100.00%) -1.0000 -0.0057 50. (0.01884) BD*( 1) C 4- C 5 ( 49.14%) 0.7010* C 4 s( 35.24%)p 1.84( 64.71%)d 0.00( 0.05%) 0.0000 -0.5937 -0.0036 0.0000 -0.7143 0.0133 -0.3693 -0.0141 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0082 0.0131 ( 50.86%) -0.7132* C 5 s( 35.08%)p 1.85( 64.85%)d 0.00( 0.07%) 0.0000 -0.5923 0.0054 -0.0021 0.7377 0.0176 0.3221 -0.0149 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0130 0.0169 51. (0.02095) BD*( 1) C 4- C 9 ( 48.66%) 0.6976* C 4 s( 36.60%)p 1.73( 63.36%)d 0.00( 0.04%) 0.0000 0.6049 0.0077 -0.0006 -0.0948 -0.0154 -0.7902 0.0049 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0163 -0.0122 ( 51.34%) -0.7165* C 9 s( 34.04%)p 1.94( 65.88%)d 0.00( 0.07%) 0.0000 0.5834 -0.0064 0.0022 0.0258 -0.0214 0.8109 0.0112 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0208 -0.0169 52. (0.39097) BD*( 2) C 4- C 9 ( 48.17%) 0.6940* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0146 0.0000 -0.0066 0.0150 0.0000 0.0000 ( 51.83%) -0.7199* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0040 0.0000 -0.0130 -0.0188 0.0000 0.0000 53. (0.01025) BD*( 1) C 5- C 6 ( 49.71%) 0.7051* C 5 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 -0.6028 0.0102 -0.0002 -0.6712 -0.0294 0.4293 -0.0176 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0046 0.0159 ( 50.29%) -0.7091* C 6 s( 36.00%)p 1.78( 63.93%)d 0.00( 0.06%) 0.0000 -0.5999 0.0128 0.0004 0.6549 -0.0040 -0.4573 -0.0363 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0104 0.0162 54. (0.35117) BD*( 2) C 5- C 6 ( 50.17%) 0.7083* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0088 0.0000 0.0095 -0.0179 0.0000 0.0000 ( 49.83%) -0.7059* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 -0.0218 0.0002 0.0000 0.0000 55. (0.01226) BD*( 1) C 5- H 15 ( 38.44%) 0.6200* C 5 s( 28.49%)p 2.51( 71.43%)d 0.00( 0.08%) 0.0000 -0.5336 -0.0129 0.0019 -0.0597 -0.0113 -0.8429 0.0133 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0221 0.0160 ( 61.56%) -0.7846* H 15 s(100.00%) -1.0000 -0.0016 56. (0.02402) BD*( 1) C 6- C 7 ( 50.16%) 0.7082* C 6 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 -0.5869 0.0051 -0.0024 0.0273 -0.0284 0.8081 0.0154 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0203 0.0169 ( 49.84%) -0.7060* C 7 s( 36.71%)p 1.72( 63.24%)d 0.00( 0.05%) 0.0000 -0.6058 -0.0048 0.0015 -0.0935 -0.0283 -0.7892 0.0087 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0186 0.0114 57. (0.01135) BD*( 1) C 6- H 14 ( 37.47%) 0.6121* C 6 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 -0.5428 -0.0139 0.0018 -0.7541 0.0131 -0.3683 0.0036 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0139 0.0155 ( 62.53%) -0.7907* H 14 s(100.00%) -1.0000 -0.0018 58. (0.02599) BD*( 1) C 7- C 8 ( 49.91%) 0.7064* C 7 s( 37.81%)p 1.64( 62.14%)d 0.00( 0.05%) 0.0000 0.6148 0.0085 -0.0010 -0.6840 0.0089 -0.3916 -0.0144 0.0000 0.0000 0.0168 0.0000 0.0000 0.0096 -0.0117 ( 50.09%) -0.7078* C 8 s( 34.78%)p 1.87( 65.15%)d 0.00( 0.07%) 0.0000 0.5897 -0.0045 0.0025 0.7393 0.0233 0.3225 -0.0203 0.0000 0.0000 0.0162 0.0000 0.0000 0.0133 -0.0170 59. (0.39706) BD*( 2) C 7- C 8 ( 52.95%) 0.7277* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0174 0.0000 -0.0222 -0.0001 0.0000 0.0000 ( 47.05%) -0.6859* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 0.0123 0.0169 0.0000 0.0000 60. (0.02290) BD*( 1) C 7- O 12 ( 67.06%) 0.8189* C 7 s( 25.27%)p 2.95( 74.55%)d 0.01( 0.17%) 0.0000 0.5021 -0.0239 0.0048 0.7218 0.0396 -0.4720 -0.0110 0.0000 0.0000 -0.0329 0.0000 0.0000 0.0147 -0.0209 ( 32.94%) -0.5739* O 12 s( 34.15%)p 1.92( 65.70%)d 0.00( 0.15%) 0.0000 0.5844 0.0011 0.0017 -0.6987 -0.0004 0.4108 0.0041 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0241 -0.0236 61. (0.01332) BD*( 1) C 8- C 9 ( 49.65%) 0.7046* C 8 s( 36.45%)p 1.74( 63.49%)d 0.00( 0.06%) 0.0000 0.6037 -0.0105 0.0002 -0.6693 -0.0281 0.4311 -0.0161 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0040 -0.0161 ( 50.35%) -0.7096* C 9 s( 35.50%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0000 0.5957 -0.0135 -0.0006 0.6641 -0.0034 -0.4494 -0.0372 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0109 -0.0159 62. (0.01230) BD*( 1) C 8- H 11 ( 38.32%) 0.6190* C 8 s( 28.68%)p 2.48( 71.24%)d 0.00( 0.07%) 0.0000 -0.5354 -0.0118 0.0027 0.0591 0.0112 0.8418 -0.0123 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0219 0.0160 ( 61.68%) -0.7854* H 11 s(100.00%) -1.0000 -0.0016 63. (0.01708) BD*( 1) C 9- H 10 ( 35.89%) 0.5991* C 9 s( 30.40%)p 2.29( 69.54%)d 0.00( 0.07%) 0.0000 -0.5511 -0.0151 0.0012 0.7460 -0.0149 0.3724 -0.0036 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0134 0.0153 ( 64.11%) -0.8007* H 10 s(100.00%) -1.0000 -0.0042 64. (0.00760) BD*( 1) O 12- H 13 ( 25.47%) 0.5047* O 12 s( 20.38%)p 3.90( 79.42%)d 0.01( 0.20%) 0.0000 -0.4513 0.0120 0.0016 0.1405 -0.0252 0.8794 0.0228 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0197 0.0243 ( 74.53%) -0.8633* H 13 s(100.00%) -1.0000 0.0045 65. (0.00215) RY ( 1) C 1 s( 3.00%)p31.91( 95.78%)d 0.41( 1.22%) 0.0000 -0.0032 0.1732 -0.0035 -0.0087 -0.8261 -0.0013 -0.5247 0.0000 0.0000 -0.0563 0.0000 0.0000 -0.0941 0.0145 66. (0.00073) RY ( 2) C 1 s( 33.61%)p 1.46( 48.96%)d 0.52( 17.43%) 0.0000 -0.0086 0.5796 0.0110 0.0128 -0.3067 -0.0019 0.6288 0.0000 0.0000 -0.1783 0.0000 0.0000 0.3703 0.0731 67. (0.00053) RY ( 3) C 1 s( 0.00%)p 1.00( 85.81%)d 0.17( 14.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9263 0.0000 0.1603 -0.3409 0.0000 0.0000 68. (0.00018) RY ( 4) C 1 s( 0.00%)p 1.00( 9.42%)d 9.62( 90.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 -0.3061 0.0000 0.8477 -0.4327 0.0000 0.0000 69. (0.00009) RY ( 5) C 1 s( 5.11%)p 7.33( 37.41%)d11.26( 57.49%) 70. (0.00003) RY ( 6) C 1 s( 65.00%)p 0.16( 10.36%)d 0.38( 24.64%) 71. (0.00002) RY ( 7) C 1 s( 4.85%)p 0.46( 2.22%)d19.16( 92.93%) 72. (0.00000) RY ( 8) C 1 s( 77.61%)p 0.05( 3.69%)d 0.24( 18.69%) 73. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 4.88%)d19.50( 95.12%) 74. (0.00000) RY (10) C 1 s( 10.84%)p 0.16( 1.76%)d 8.06( 87.40%) 75. (0.01612) RY ( 1) C 2 s( 11.48%)p 7.68( 88.15%)d 0.03( 0.37%) 0.0000 0.0392 0.3323 0.0533 -0.0349 0.2897 -0.0443 0.8913 0.0000 0.0000 0.0541 0.0000 0.0000 -0.0142 -0.0236 76. (0.00805) RY ( 2) C 2 s( 3.49%)p18.36( 64.14%)d 9.26( 32.36%) 0.0000 0.0103 0.1733 -0.0692 0.0371 -0.7721 0.0012 0.2095 0.0000 0.0000 -0.3976 0.0000 0.0000 -0.4067 0.0119 77. (0.00429) RY ( 3) C 2 s( 0.00%)p 1.00( 22.28%)d 3.49( 77.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0606 0.4681 0.0000 0.5611 0.6800 0.0000 0.0000 78. (0.00205) RY ( 4) C 2 s( 4.62%)p 7.50( 34.65%)d13.14( 60.73%) 0.0000 -0.0054 0.2149 -0.0027 0.0219 0.5439 -0.0240 -0.2227 0.0000 0.0000 -0.6690 0.0000 0.0000 -0.3996 -0.0047 79. (0.00123) RY ( 5) C 2 s( 0.00%)p 1.00( 54.91%)d 0.82( 45.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.7407 0.0000 -0.6702 0.0411 0.0000 0.0000 80. (0.00095) RY ( 6) C 2 s( 45.25%)p 0.10( 4.41%)d 1.11( 50.34%) 0.0000 0.0045 0.6486 -0.1782 -0.0033 -0.1182 -0.0381 -0.1692 0.0000 0.0000 -0.2299 0.0000 0.0000 0.6698 0.0447 81. (0.00024) RY ( 7) C 2 s( 50.87%)p 0.15( 7.85%)d 0.81( 41.28%) 0.0000 -0.0159 0.6125 0.3652 0.0226 -0.0226 0.0065 -0.2782 0.0000 0.0000 0.5064 0.0000 0.0000 -0.3953 -0.0089 82. (0.00019) RY ( 8) C 2 s( 83.95%)p 0.01( 0.98%)d 0.18( 15.07%) 0.0000 0.0022 -0.1231 0.9079 -0.0099 -0.0896 -0.0030 0.0403 0.0000 0.0000 -0.2847 0.0000 0.0000 0.2602 -0.0446 83. (0.00015) RY ( 9) C 2 s( 0.00%)p 1.00( 23.06%)d 3.34( 76.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.4801 0.0000 -0.4856 0.7305 0.0000 0.0000 84. (0.00000) RY (10) C 2 s( 0.40%)p 0.24( 0.10%)d99.99( 99.51%) 85. (0.00266) RY ( 1) N 3 s( 9.44%)p 8.91( 84.13%)d 0.68( 6.44%) 0.0000 0.0117 0.3063 0.0201 -0.0017 -0.3078 -0.0070 -0.8640 0.0000 0.0000 0.0855 0.0000 0.0000 -0.2377 0.0228 86. (0.00226) RY ( 2) N 3 s( 0.00%)p 1.00( 89.69%)d 0.11( 10.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9470 0.0000 0.2106 -0.2424 0.0000 0.0000 87. (0.00138) RY ( 3) N 3 s( 19.95%)p 3.48( 69.48%)d 0.53( 10.58%) 0.0000 0.0057 0.4466 0.0065 0.0004 0.8084 0.0063 -0.2029 0.0000 0.0000 0.0986 0.0000 0.0000 0.3065 0.0455 88. (0.00043) RY ( 4) N 3 s( 0.00%)p 1.00( 5.53%)d17.10( 94.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 -0.2350 0.0000 0.9690 -0.0760 0.0000 0.0000 89. (0.00028) RY ( 5) N 3 s( 39.86%)p 0.32( 12.69%)d 1.19( 47.45%) 0.0000 0.0007 0.6300 -0.0410 -0.0071 -0.2865 0.0096 0.2114 0.0000 0.0000 -0.6608 0.0000 0.0000 0.1802 0.0730 90. (0.00012) RY ( 6) N 3 s( 21.06%)p 0.99( 20.78%)d 2.76( 58.16%) 0.0000 0.0000 0.4589 -0.0039 0.0165 -0.3300 -0.0093 0.3138 0.0000 0.0000 0.7366 0.0000 0.0000 0.1546 0.1226 91. (0.00003) RY ( 7) N 3 s( 24.82%)p 0.41( 10.26%)d 2.62( 64.92%) 92. (0.00001) RY ( 8) N 3 s( 0.00%)p 1.00( 4.79%)d19.86( 95.21%) 93. (0.00001) RY ( 9) N 3 s( 49.37%)p 0.05( 2.35%)d 0.98( 48.27%) 94. (0.00000) RY (10) N 3 s( 35.61%)p 0.01( 0.42%)d 1.80( 63.98%) 95. (0.00707) RY ( 1) C 4 s( 0.03%)p99.99( 96.34%)d99.99( 3.63%) 0.0000 -0.0045 0.0165 -0.0035 -0.0054 -0.7658 0.0056 -0.6139 0.0000 0.0000 0.1099 0.0000 0.0000 0.1554 0.0097 96. (0.00398) RY ( 2) C 4 s( 2.80%)p31.23( 87.53%)d 3.45( 9.66%) 0.0000 -0.0287 0.1648 0.0077 -0.0062 -0.5776 0.0002 0.7360 0.0000 0.0000 0.2703 0.0000 0.0000 -0.1502 0.0320 97. (0.00199) RY ( 3) C 4 s( 0.00%)p 1.00( 48.95%)d 1.04( 51.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.6993 0.0000 -0.4988 0.5116 0.0000 0.0000 98. (0.00069) RY ( 4) C 4 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0908 0.0000 0.6483 0.7559 0.0000 0.0000 99. (0.00048) RY ( 5) C 4 s( 78.98%)p 0.10( 7.77%)d 0.17( 13.26%) 0.0000 0.0148 0.8838 0.0922 -0.0235 0.1894 0.0215 -0.2019 0.0000 0.0000 0.3046 0.0000 0.0000 -0.1781 0.0897 100. (0.00037) RY ( 6) C 4 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.7089 0.0000 0.5752 -0.4082 0.0000 0.0000 101. (0.00017) RY ( 7) C 4 s( 30.65%)p 0.09( 2.82%)d 2.17( 66.54%) 0.0000 0.0021 -0.2868 0.4735 0.0027 -0.0233 0.0142 -0.1655 0.0000 0.0000 0.1096 0.0000 0.0000 -0.8075 0.0368 102. (0.00009) RY ( 8) C 4 s( 36.03%)p 0.07( 2.47%)d 1.71( 61.50%) 103. (0.00004) RY ( 9) C 4 s( 50.31%)p 0.06( 3.09%)d 0.93( 46.60%) 104. (0.00001) RY (10) C 4 s( 1.33%)p 0.04( 0.05%)d74.14( 98.62%) 105. (0.00420) RY ( 1) C 5 s( 0.03%)p99.99( 93.43%)d99.99( 6.55%) 0.0000 -0.0103 -0.0062 0.0112 0.0030 -0.0488 0.0294 0.9649 0.0000 0.0000 -0.0222 0.0000 0.0000 0.2536 0.0252 106. (0.00234) RY ( 2) C 5 s( 0.32%)p99.99( 97.60%)d 6.55( 2.08%) 0.0000 -0.0135 0.0436 0.0331 -0.0293 0.9868 -0.0016 0.0383 0.0000 0.0000 0.1330 0.0000 0.0000 0.0559 -0.0020 107. (0.00077) RY ( 3) C 5 s( 0.00%)p 1.00( 1.24%)d79.46( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.1108 0.0000 0.9896 -0.0908 0.0000 0.0000 108. (0.00039) RY ( 4) C 5 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.9449 0.0000 0.0767 -0.3182 0.0000 0.0000 109. (0.00018) RY ( 5) C 5 s( 99.16%)p 0.00( 0.33%)d 0.01( 0.51%) 0.0000 0.0044 0.9625 0.2551 0.0049 -0.0545 -0.0163 0.0079 0.0000 0.0000 0.0370 0.0000 0.0000 -0.0283 0.0542 110. (0.00009) RY ( 6) C 5 s( 8.62%)p 0.23( 2.01%)d10.37( 89.38%) 111. (0.00004) RY ( 7) C 5 s( 85.26%)p 0.01( 1.15%)d 0.16( 13.59%) 112. (0.00002) RY ( 8) C 5 s( 5.74%)p 0.96( 5.50%)d15.46( 88.76%) 113. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 114. (0.00000) RY (10) C 5 s( 0.97%)p 0.11( 0.11%)d99.99( 98.93%) 115. (0.00444) RY ( 1) C 6 s( 0.10%)p99.99( 93.84%)d61.84( 6.06%) 0.0000 -0.0126 0.0127 0.0257 0.0231 0.9399 0.0217 0.2324 0.0000 0.0000 -0.1793 0.0000 0.0000 -0.1675 0.0202 116. (0.00291) RY ( 2) C 6 s( 0.16%)p99.99( 98.52%)d 8.38( 1.32%) 0.0000 0.0071 0.0388 0.0038 -0.0225 0.2537 0.0301 -0.9589 0.0000 0.0000 -0.0160 0.0000 0.0000 0.1136 -0.0050 117. (0.00069) RY ( 3) C 6 s( 0.00%)p 1.00( 33.14%)d 2.02( 66.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.5757 0.0000 -0.4500 0.6827 0.0000 0.0000 118. (0.00056) RY ( 4) C 6 s( 0.00%)p 1.00( 63.77%)d 0.57( 36.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.7985 0.0000 0.1297 -0.5878 0.0000 0.0000 119. (0.00025) RY ( 5) C 6 s( 91.86%)p 0.00( 0.12%)d 0.09( 8.02%) 0.0000 0.0030 0.9458 0.1553 -0.0208 -0.0269 0.0032 0.0024 0.0000 0.0000 0.1630 0.0000 0.0000 -0.2310 -0.0167 120. (0.00008) RY ( 6) C 6 s( 8.69%)p 0.16( 1.40%)d10.34( 89.91%) 121. (0.00004) RY ( 7) C 6 s( 94.52%)p 0.00( 0.03%)d 0.06( 5.45%) 122. (0.00003) RY ( 8) C 6 s( 0.00%)p 1.00( 3.14%)d30.90( 96.86%) 123. (0.00001) RY ( 9) C 6 s( 1.29%)p 4.23( 5.48%)d72.03( 93.23%) 124. (0.00000) RY (10) C 6 s( 3.44%)p 0.22( 0.75%)d27.85( 95.81%) 125. (0.00663) RY ( 1) C 7 s( 2.18%)p44.15( 96.19%)d 0.75( 1.63%) 0.0000 0.0389 0.1315 0.0545 0.0251 -0.9724 0.0029 -0.1248 0.0000 0.0000 -0.0594 0.0000 0.0000 0.1128 -0.0095 126. (0.00290) RY ( 2) C 7 s( 3.08%)p26.50( 81.63%)d 4.96( 15.29%) 0.0000 -0.0179 0.1742 0.0113 0.0127 0.0894 -0.0096 -0.8989 0.0000 0.0000 0.2563 0.0000 0.0000 -0.2885 0.0636 127. (0.00200) RY ( 3) C 7 s( 0.00%)p 1.00( 1.47%)d67.04( 98.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 -0.1200 0.0000 0.8706 -0.4768 0.0000 0.0000 128. (0.00137) RY ( 4) C 7 s( 39.49%)p 0.06( 2.32%)d 1.47( 58.20%) 0.0000 0.0015 0.6279 0.0257 0.0285 0.1061 -0.0009 0.1053 0.0000 0.0000 0.5187 0.0000 0.0000 0.5574 0.0471 129. (0.00075) RY ( 5) C 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.0124 0.0000 0.4814 0.8763 0.0000 0.0000 130. (0.00053) RY ( 6) C 7 s( 15.96%)p 1.06( 16.86%)d 4.21( 67.18%) 0.0000 0.0197 0.3821 0.1150 0.0227 -0.0974 -0.0296 0.3971 0.0000 0.0000 0.2686 0.0000 0.0000 -0.7572 0.1622 131. (0.00024) RY ( 7) C 7 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.9925 0.0000 0.0989 -0.0686 0.0000 0.0000 132. (0.00009) RY ( 8) C 7 s( 81.57%)p 0.00( 0.09%)d 0.22( 18.34%) 133. (0.00004) RY ( 9) C 7 s( 51.82%)p 0.06( 2.86%)d 0.87( 45.31%) 134. (0.00000) RY (10) C 7 s( 6.11%)p 0.02( 0.12%)d15.36( 93.77%) 135. (0.00400) RY ( 1) C 8 s( 0.10%)p99.99( 94.04%)d61.15( 5.87%) 0.0000 -0.0116 0.0074 0.0278 -0.0135 0.1680 -0.0294 -0.9545 0.0000 0.0000 0.0201 0.0000 0.0000 0.2393 0.0315 136. (0.00265) RY ( 2) C 8 s( 0.03%)p99.99( 98.26%)d57.24( 1.71%) 0.0000 0.0109 0.0115 0.0069 -0.0331 0.9805 0.0015 0.1418 0.0000 0.0000 -0.0522 0.0000 0.0000 -0.1196 -0.0055 137. (0.00068) RY ( 3) C 8 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0505 0.0000 0.9946 -0.0900 0.0000 0.0000 138. (0.00042) RY ( 4) C 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.9613 0.0000 0.0729 0.2657 0.0000 0.0000 139. (0.00028) RY ( 5) C 8 s( 85.99%)p 0.00( 0.08%)d 0.16( 13.94%) 0.0000 0.0023 0.8955 0.2406 -0.0100 -0.0090 0.0182 -0.0157 0.0000 0.0000 0.3456 0.0000 0.0000 -0.1407 0.0115 140. (0.00009) RY ( 6) C 8 s( 13.29%)p 0.02( 0.27%)d 6.50( 86.44%) 141. (0.00007) RY ( 7) C 8 s( 68.29%)p 0.03( 1.85%)d 0.44( 29.86%) 142. (0.00002) RY ( 8) C 8 s( 30.16%)p 0.18( 5.57%)d 2.13( 64.27%) 143. (0.00002) RY ( 9) C 8 s( 0.00%)p 1.00( 7.37%)d12.58( 92.63%) 144. (0.00000) RY (10) C 8 s( 2.23%)p 0.02( 0.05%)d43.86( 97.72%) 145. (0.00413) RY ( 1) C 9 s( 0.08%)p99.99( 93.59%)d84.13( 6.33%) 0.0000 -0.0112 -0.0058 0.0243 -0.0300 -0.8192 -0.0093 -0.5137 0.0000 0.0000 -0.1705 0.0000 0.0000 -0.1843 0.0156 146. (0.00322) RY ( 2) C 9 s( 0.09%)p99.99( 99.72%)d 2.27( 0.20%) 0.0000 -0.0082 0.0281 0.0025 -0.0146 0.5345 0.0311 -0.8428 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0408 -0.0078 147. (0.00070) RY ( 3) C 9 s( 0.00%)p 1.00( 24.58%)d 3.07( 75.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.4957 0.0000 -0.3084 0.8118 0.0000 0.0000 148. (0.00060) RY ( 4) C 9 s( 0.00%)p 1.00( 70.89%)d 0.41( 29.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.8420 0.0000 0.3999 -0.3622 0.0000 0.0000 149. (0.00018) RY ( 5) C 9 s( 97.62%)p 0.00( 0.25%)d 0.02( 2.12%) 0.0000 0.0049 0.9718 0.1785 0.0184 0.0143 0.0012 0.0443 0.0000 0.0000 -0.1057 0.0000 0.0000 -0.0979 0.0220 150. (0.00012) RY ( 6) C 9 s( 0.06%)p 4.06( 0.24%)d99.99( 99.70%) 0.0000 -0.0002 0.0214 -0.0114 0.0161 -0.0335 -0.0213 0.0234 0.0000 0.0000 0.7712 0.0000 0.0000 -0.6342 -0.0099 151. (0.00004) RY ( 7) C 9 s( 96.15%)p 0.00( 0.02%)d 0.04( 3.84%) 152. (0.00002) RY ( 8) C 9 s( 3.89%)p 1.62( 6.29%)d23.06( 89.81%) 153. (0.00002) RY ( 9) C 9 s( 0.00%)p 1.00( 4.58%)d20.85( 95.42%) 154. (0.00000) RY (10) C 9 s( 2.17%)p 0.02( 0.04%)d45.11( 97.79%) 155. (0.00171) RY ( 1) H 10 s(100.00%) -0.0042 1.0000 156. (0.00101) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 157. (0.00126) RY ( 1) O 12 s( 0.00%)p 1.00( 87.54%)d 0.14( 12.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.9356 0.0000 -0.2737 0.2230 0.0000 0.0000 158. (0.00125) RY ( 2) O 12 s( 5.96%)p14.26( 84.94%)d 1.53( 9.10%) 0.0000 0.0019 0.2426 -0.0263 0.0003 -0.6441 -0.0051 -0.6592 0.0000 0.0000 0.1406 0.0000 0.0000 0.2661 0.0209 159. (0.00007) RY ( 3) O 12 s( 57.77%)p 0.72( 41.33%)d 0.02( 0.89%) 160. (0.00003) RY ( 4) O 12 s( 24.00%)p 1.86( 44.75%)d 1.30( 31.24%) 161. (0.00001) RY ( 5) O 12 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 162. (0.00001) RY ( 6) O 12 s( 12.34%)p 1.46( 18.03%)d 5.64( 69.63%) 163. (0.00000) RY ( 7) O 12 s( 7.81%)p 0.67( 5.25%)d11.12( 86.94%) 164. (0.00000) RY ( 8) O 12 s( 0.00%)p 1.00( 12.23%)d 7.18( 87.77%) 165. (0.00000) RY ( 9) O 12 s( 82.90%)p 0.06( 4.80%)d 0.15( 12.30%) 166. (0.00000) RY (10) O 12 s( 9.26%)p 0.14( 1.27%)d 9.66( 89.47%) 167. (0.00148) RY ( 1) H 13 s(100.00%) 0.0045 1.0000 168. (0.00110) RY ( 1) H 14 s(100.00%) -0.0018 1.0000 169. (0.00102) RY ( 1) H 15 s(100.00%) -0.0016 1.0000 170. (0.00182) RY ( 1) H 16 s(100.00%) -0.0057 1.0000 171. (0.00175) RY ( 1) O 17 s( 1.08%)p91.14( 98.63%)d 0.27( 0.29%) 0.0000 0.0011 0.0809 0.0653 -0.0086 0.9332 0.0074 -0.3395 0.0000 0.0000 -0.0401 0.0000 0.0000 0.0105 0.0340 172. (0.00084) RY ( 2) O 17 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9861 0.0000 -0.1273 -0.1050 0.0000 0.0000 173. (0.00015) RY ( 3) O 17 s( 9.54%)p 8.73( 83.34%)d 0.75( 7.12%) 0.0000 0.0119 0.2921 -0.0999 0.0151 0.2826 0.0228 0.8676 0.0000 0.0000 -0.2397 0.0000 0.0000 0.0599 0.1007 174. (0.00012) RY ( 4) O 17 s( 85.80%)p 0.08( 6.61%)d 0.09( 7.58%) 0.0000 0.0045 0.8123 0.4452 -0.0028 -0.1760 0.0237 -0.1860 0.0000 0.0000 0.0507 0.0000 0.0000 0.2075 0.1739 175. (0.00003) RY ( 5) O 17 s( 41.18%)p 0.02( 0.62%)d 1.41( 58.19%) 176. (0.00001) RY ( 6) O 17 s( 32.89%)p 0.21( 6.80%)d 1.83( 60.31%) 177. (0.00001) RY ( 7) O 17 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 178. (0.00000) RY ( 8) O 17 s( 0.35%)p 0.07( 0.03%)d99.99( 99.62%) 179. (0.00000) RY ( 9) O 17 s( 0.00%)p 1.00( 2.79%)d34.89( 97.21%) 180. (0.00000) RY (10) O 17 s( 29.16%)p 0.15( 4.51%)d 2.27( 66.33%) 181. (0.00085) RY ( 1) H 18 s(100.00%) -0.0005 1.0000 182. (0.00089) RY ( 1) H 19 s(100.00%) -0.0010 1.0000 183. (0.00085) RY ( 1) H 20 s(100.00%) -0.0005 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) N 3 -- -- 179.8 166.4 -- -- -- -- 13. LP ( 1) O 12 -- -- 90.0 20.2 -- -- -- -- 14. LP ( 2) O 12 -- -- 0.5 202.6 -- -- -- -- 15. LP ( 1) O 17 -- -- 90.0 247.8 -- -- -- -- 16. LP ( 2) O 17 -- -- 90.0 338.8 -- -- -- -- 17. BD ( 1) C 1- C 2 90.0 308.4 90.0 310.3 1.9 -- -- -- 21. BD ( 1) C 2- N 3 90.0 13.9 90.0 10.8 3.1 90.0 195.0 1.1 22. BD ( 1) C 2- O 17 90.0 249.7 90.0 251.3 1.6 -- -- -- 23. BD ( 2) C 2- O 17 90.0 249.7 178.0 249.7 88.0 0.6 68.3 89.4 24. BD ( 1) N 3- C 4 90.0 322.8 90.0 321.1 1.7 90.0 143.8 1.0 26. BD ( 1) C 4- C 5 90.0 25.3 90.0 27.9 2.6 90.0 204.0 1.2 27. BD ( 1) C 4- C 9 90.0 266.3 90.0 263.2 3.2 90.0 87.8 1.4 28. BD ( 2) C 4- C 9 90.0 266.3 179.4 291.3 89.4 179.2 63.3 89.3 29. BD ( 1) C 5- C 6 90.0 326.4 90.0 327.7 1.3 90.0 145.1 1.4 30. BD ( 2) C 5- C 6 90.0 326.4 179.3 308.1 89.3 0.7 171.3 89.3 32. BD ( 1) C 6- C 7 90.0 266.2 90.0 267.9 1.7 90.0 82.4 3.8 34. BD ( 1) C 7- C 8 90.0 205.6 90.0 209.4 3.8 90.0 23.5 2.0 35. BD ( 2) C 7- C 8 90.0 205.6 0.9 181.7 89.2 0.7 44.3 89.3 36. BD ( 1) C 7- O 12 90.0 328.7 90.0 327.2 1.4 90.0 149.9 1.3 40. BD ( 1) O 12- H 13 90.0 257.4 90.0 260.9 3.5 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 17:- C 2-: N 3 66.0/34.0 3.9497 23 12 29 30 12 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) N 3 47. BD*( 2) C 2- O 17 62.45 0.28 0.118 12. LP ( 1) N 3 52. BD*( 2) C 4- C 9 33.09 0.30 0.089 12. LP ( 1) N 3 77. RY ( 3) C 2 2.28 2.04 0.061 12. LP ( 1) N 3 83. RY ( 9) C 2 0.58 1.91 0.030 12. LP ( 1) N 3 97. RY ( 3) C 4 2.54 1.58 0.057 13. LP ( 1) O 12 56. BD*( 1) C 6- C 7 0.60 1.08 0.023 13. LP ( 1) O 12 58. BD*( 1) C 7- C 8 5.87 1.09 0.071 13. LP ( 1) O 12 125. RY ( 1) C 7 2.36 1.45 0.052 13. LP ( 1) O 12 128. RY ( 4) C 7 0.67 2.48 0.036 14. LP ( 2) O 12 59. BD*( 2) C 7- C 8 32.42 0.35 0.095 14. LP ( 2) O 12 127. RY ( 3) C 7 1.90 2.26 0.058 14. LP ( 2) O 12 131. RY ( 7) C 7 0.53 0.98 0.020 15. LP ( 1) O 17 41. BD*( 1) C 1- C 2 1.39 0.91 0.032 15. LP ( 1) O 17 45. BD*( 1) C 2- N 3 1.71 1.00 0.037 15. LP ( 1) O 17 63. BD*( 1) C 9- H 10 1.18 1.05 0.031 15. LP ( 1) O 17 75. RY ( 1) C 2 11.04 1.34 0.109 16. LP ( 2) O 17 41. BD*( 1) C 1- C 2 20.97 0.61 0.101 16. LP ( 2) O 17 43. BD*( 1) C 1- H 19 0.64 0.67 0.018 16. LP ( 2) O 17 45. BD*( 1) C 2- N 3 27.02 0.70 0.123 16. LP ( 2) O 17 63. BD*( 1) C 9- H 10 2.14 0.75 0.036 16. LP ( 2) O 17 76. RY ( 2) C 2 2.09 1.58 0.051 16. LP ( 2) O 17 78. RY ( 4) C 2 2.19 2.20 0.062 17. BD ( 1) C 1- C 2 48. BD*( 1) N 3- C 4 3.72 0.99 0.054 17. BD ( 1) C 1- C 2 85. RY ( 1) N 3 0.88 2.06 0.038 17. BD ( 1) C 1- C 2 171. RY ( 1) O 17 1.00 1.84 0.038 18. BD ( 1) C 1- H 18 45. BD*( 1) C 2- N 3 1.60 0.95 0.035 18. BD ( 1) C 1- H 18 47. BD*( 2) C 2- O 17 4.98 0.50 0.045 19. BD ( 1) C 1- H 19 45. BD*( 1) C 2- N 3 0.60 0.96 0.021 19. BD ( 1) C 1- H 19 46. BD*( 1) C 2- O 17 3.62 1.10 0.056 19. BD ( 1) C 1- H 19 49. BD*( 1) N 3- H 16 0.55 0.93 0.020 20. BD ( 1) C 1- H 20 45. BD*( 1) C 2- N 3 1.60 0.95 0.035 20. BD ( 1) C 1- H 20 47. BD*( 2) C 2- O 17 4.98 0.50 0.045 21. BD ( 1) C 2- N 3 48. BD*( 1) N 3- C 4 1.16 1.15 0.033 21. BD ( 1) C 2- N 3 49. BD*( 1) N 3- H 16 0.51 1.16 0.022 21. BD ( 1) C 2- N 3 50. BD*( 1) C 4- C 5 1.29 1.29 0.036 21. BD ( 1) C 2- N 3 65. RY ( 1) C 1 0.66 1.41 0.027 21. BD ( 1) C 2- N 3 95. RY ( 1) C 4 2.57 1.89 0.062 22. BD ( 1) C 2- O 17 41. BD*( 1) C 1- C 2 0.58 1.26 0.024 22. BD ( 1) C 2- O 17 49. BD*( 1) N 3- H 16 1.18 1.32 0.035 23. BD ( 2) C 2- O 17 42. BD*( 1) C 1- H 18 0.70 0.80 0.021 23. BD ( 2) C 2- O 17 44. BD*( 1) C 1- H 20 0.70 0.80 0.021 23. BD ( 2) C 2- O 17 47. BD*( 2) C 2- O 17 1.18 0.38 0.019 24. BD ( 1) N 3- C 4 41. BD*( 1) C 1- C 2 1.41 1.07 0.035 24. BD ( 1) N 3- C 4 45. BD*( 1) C 2- N 3 1.08 1.16 0.032 24. BD ( 1) N 3- C 4 50. BD*( 1) C 4- C 5 0.66 1.26 0.026 24. BD ( 1) N 3- C 4 51. BD*( 1) C 4- C 9 1.03 1.27 0.032 24. BD ( 1) N 3- C 4 53. BD*( 1) C 5- C 6 1.17 1.29 0.035 24. BD ( 1) N 3- C 4 61. BD*( 1) C 8- C 9 1.02 1.28 0.032 24. BD ( 1) N 3- C 4 75. RY ( 1) C 2 1.32 1.50 0.040 24. BD ( 1) N 3- C 4 105. RY ( 1) C 5 0.76 1.96 0.034 25. BD ( 1) N 3- H 16 46. BD*( 1) C 2- O 17 4.18 1.23 0.064 25. BD ( 1) N 3- H 16 51. BD*( 1) C 4- C 9 3.57 1.20 0.058 25. BD ( 1) N 3- H 16 95. RY ( 1) C 4 1.57 1.79 0.047 26. BD ( 1) C 4- C 5 45. BD*( 1) C 2- N 3 2.43 1.06 0.045 26. BD ( 1) C 4- C 5 48. BD*( 1) N 3- C 4 0.61 1.02 0.022 26. BD ( 1) C 4- C 5 51. BD*( 1) C 4- C 9 2.50 1.17 0.048 26. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 1.73 1.19 0.040 26. BD ( 1) C 4- C 5 55. BD*( 1) C 5- H 15 1.00 1.05 0.029 26. BD ( 1) C 4- C 5 57. BD*( 1) C 6- H 14 1.79 1.07 0.039 26. BD ( 1) C 4- C 5 63. BD*( 1) C 9- H 10 1.67 1.11 0.038 26. BD ( 1) C 4- C 5 85. RY ( 1) N 3 1.01 2.09 0.041 26. BD ( 1) C 4- C 5 115. RY ( 1) C 6 0.72 1.85 0.032 26. BD ( 1) C 4- C 5 116. RY ( 2) C 6 1.49 1.35 0.040 26. BD ( 1) C 4- C 5 145. RY ( 1) C 9 0.58 1.86 0.029 26. BD ( 1) C 4- C 5 146. RY ( 2) C 9 0.59 1.41 0.026 27. BD ( 1) C 4- C 9 48. BD*( 1) N 3- C 4 0.79 1.01 0.025 27. BD ( 1) C 4- C 9 49. BD*( 1) N 3- H 16 1.52 1.02 0.035 27. BD ( 1) C 4- C 9 50. BD*( 1) C 4- C 5 2.55 1.15 0.048 27. BD ( 1) C 4- C 9 55. BD*( 1) C 5- H 15 1.78 1.05 0.039 27. BD ( 1) C 4- C 9 61. BD*( 1) C 8- C 9 1.51 1.18 0.038 27. BD ( 1) C 4- C 9 62. BD*( 1) C 8- H 11 1.82 1.05 0.039 27. BD ( 1) C 4- C 9 63. BD*( 1) C 9- H 10 1.27 1.10 0.033 27. BD ( 1) C 4- C 9 85. RY ( 1) N 3 0.59 2.09 0.031 27. BD ( 1) C 4- C 9 105. RY ( 1) C 5 0.61 1.85 0.030 27. BD ( 1) C 4- C 9 135. RY ( 1) C 8 0.76 1.81 0.033 27. BD ( 1) C 4- C 9 136. RY ( 2) C 8 1.34 1.39 0.038 28. BD ( 2) C 4- C 9 54. BD*( 2) C 5- C 6 21.29 0.28 0.069 28. BD ( 2) C 4- C 9 59. BD*( 2) C 7- C 8 19.13 0.28 0.065 28. BD ( 2) C 4- C 9 86. RY ( 2) N 3 1.67 1.11 0.038 28. BD ( 2) C 4- C 9 107. RY ( 3) C 5 0.60 2.17 0.032 28. BD ( 2) C 4- C 9 108. RY ( 4) C 5 1.34 0.96 0.032 28. BD ( 2) C 4- C 9 137. RY ( 3) C 8 0.55 2.19 0.031 28. BD ( 2) C 4- C 9 138. RY ( 4) C 8 1.36 0.93 0.032 28. BD ( 2) C 4- C 9 148. RY ( 4) C 9 0.52 1.24 0.023 29. BD ( 1) C 5- C 6 48. BD*( 1) N 3- C 4 3.18 1.01 0.051 29. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 5 1.98 1.15 0.043 29. BD ( 1) C 5- C 6 55. BD*( 1) C 5- H 15 1.14 1.05 0.031 29. BD ( 1) C 5- C 6 56. BD*( 1) C 6- C 7 1.61 1.16 0.039 29. BD ( 1) C 5- C 6 57. BD*( 1) C 6- H 14 1.23 1.07 0.032 29. BD ( 1) C 5- C 6 60. BD*( 1) C 7- O 12 3.16 0.95 0.049 29. BD ( 1) C 5- C 6 96. RY ( 2) C 4 1.62 1.85 0.049 29. BD ( 1) C 5- C 6 125. RY ( 1) C 7 1.71 1.52 0.046 30. BD ( 2) C 5- C 6 52. BD*( 2) C 4- C 9 18.76 0.29 0.066 30. BD ( 2) C 5- C 6 59. BD*( 2) C 7- C 8 21.12 0.28 0.069 30. BD ( 2) C 5- C 6 100. RY ( 6) C 4 0.73 1.56 0.030 30. BD ( 2) C 5- C 6 118. RY ( 4) C 6 0.50 1.34 0.023 30. BD ( 2) C 5- C 6 129. RY ( 5) C 7 0.60 2.18 0.032 30. BD ( 2) C 5- C 6 131. RY ( 7) C 7 0.57 0.92 0.020 31. BD ( 1) C 5- H 15 48. BD*( 1) N 3- C 4 0.94 0.92 0.026 31. BD ( 1) C 5- H 15 51. BD*( 1) C 4- C 9 3.48 1.07 0.054 31. BD ( 1) C 5- H 15 53. BD*( 1) C 5- C 6 0.61 1.09 0.023 31. BD ( 1) C 5- H 15 56. BD*( 1) C 6- C 7 3.13 1.06 0.051 31. BD ( 1) C 5- H 15 96. RY ( 2) C 4 1.04 1.75 0.038 31. BD ( 1) C 5- H 15 115. RY ( 1) C 6 0.89 1.75 0.035 32. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 6 1.53 1.19 0.038 32. BD ( 1) C 6- C 7 55. BD*( 1) C 5- H 15 1.98 1.05 0.041 32. BD ( 1) C 6- C 7 57. BD*( 1) C 6- H 14 1.07 1.08 0.030 32. BD ( 1) C 6- C 7 58. BD*( 1) C 7- C 8 2.05 1.17 0.044 32. BD ( 1) C 6- C 7 62. BD*( 1) C 8- H 11 1.88 1.06 0.040 32. BD ( 1) C 6- C 7 64. BD*( 1) O 12- H 13 1.68 1.01 0.037 32. BD ( 1) C 6- C 7 105. RY ( 1) C 5 0.97 1.86 0.038 32. BD ( 1) C 6- C 7 106. RY ( 2) C 5 1.17 1.38 0.036 32. BD ( 1) C 6- C 7 135. RY ( 1) C 8 0.97 1.82 0.038 32. BD ( 1) C 6- C 7 158. RY ( 2) O 12 0.63 1.81 0.030 33. BD ( 1) C 6- H 14 50. BD*( 1) C 4- C 5 3.34 1.05 0.053 33. BD ( 1) C 6- H 14 53. BD*( 1) C 5- C 6 0.64 1.08 0.023 33. BD ( 1) C 6- H 14 58. BD*( 1) C 7- C 8 3.44 1.06 0.054 33. BD ( 1) C 6- H 14 60. BD*( 1) C 7- O 12 1.29 0.84 0.029 33. BD ( 1) C 6- H 14 105. RY ( 1) C 5 0.84 1.75 0.034 34. BD ( 1) C 7- C 8 56. BD*( 1) C 6- C 7 2.29 1.17 0.046 34. BD ( 1) C 7- C 8 57. BD*( 1) C 6- H 14 1.73 1.08 0.039 34. BD ( 1) C 7- C 8 61. BD*( 1) C 8- C 9 1.70 1.20 0.040 34. BD ( 1) C 7- C 8 62. BD*( 1) C 8- H 11 0.99 1.07 0.029 34. BD ( 1) C 7- C 8 63. BD*( 1) C 9- H 10 1.59 1.12 0.038 34. BD ( 1) C 7- C 8 115. RY ( 1) C 6 1.00 1.86 0.038 34. BD ( 1) C 7- C 8 145. RY ( 1) C 9 1.32 1.87 0.044 34. BD ( 1) C 7- C 8 146. RY ( 2) C 9 0.79 1.42 0.030 35. BD ( 2) C 7- C 8 52. BD*( 2) C 4- C 9 21.58 0.29 0.071 35. BD ( 2) C 7- C 8 54. BD*( 2) C 5- C 6 18.62 0.29 0.065 35. BD ( 2) C 7- C 8 118. RY ( 4) C 6 1.73 1.34 0.043 35. BD ( 2) C 7- C 8 148. RY ( 4) C 9 2.03 1.25 0.045 35. BD ( 2) C 7- C 8 157. RY ( 1) O 12 1.17 1.28 0.034 36. BD ( 1) C 7- O 12 53. BD*( 1) C 5- C 6 1.16 1.39 0.036 36. BD ( 1) C 7- O 12 61. BD*( 1) C 8- C 9 1.03 1.39 0.034 37. BD ( 1) C 8- C 9 48. BD*( 1) N 3- C 4 3.83 1.01 0.055 37. BD ( 1) C 8- C 9 51. BD*( 1) C 4- C 9 1.82 1.16 0.041 37. BD ( 1) C 8- C 9 58. BD*( 1) C 7- C 8 1.88 1.15 0.042 37. BD ( 1) C 8- C 9 60. BD*( 1) C 7- O 12 3.73 0.94 0.053 37. BD ( 1) C 8- C 9 62. BD*( 1) C 8- H 11 1.12 1.04 0.031 37. BD ( 1) C 8- C 9 63. BD*( 1) C 9- H 10 1.21 1.09 0.033 37. BD ( 1) C 8- C 9 95. RY ( 1) C 4 1.69 1.74 0.048 37. BD ( 1) C 8- C 9 126. RY ( 2) C 7 1.60 1.77 0.048 38. BD ( 1) C 8- H 11 51. BD*( 1) C 4- C 9 3.27 1.06 0.053 38. BD ( 1) C 8- H 11 56. BD*( 1) C 6- C 7 3.51 1.06 0.054 38. BD ( 1) C 8- H 11 60. BD*( 1) C 7- O 12 1.06 0.85 0.027 38. BD ( 1) C 8- H 11 61. BD*( 1) C 8- C 9 0.65 1.08 0.024 38. BD ( 1) C 8- H 11 126. RY ( 2) C 7 0.58 1.68 0.028 38. BD ( 1) C 8- H 11 145. RY ( 1) C 9 1.14 1.76 0.040 39. BD ( 1) C 9- H 10 48. BD*( 1) N 3- C 4 0.77 0.90 0.023 39. BD ( 1) C 9- H 10 50. BD*( 1) C 4- C 5 3.61 1.04 0.055 39. BD ( 1) C 9- H 10 51. BD*( 1) C 4- C 9 0.59 1.05 0.022 39. BD ( 1) C 9- H 10 58. BD*( 1) C 7- C 8 3.37 1.04 0.053 39. BD ( 1) C 9- H 10 61. BD*( 1) C 8- C 9 0.73 1.06 0.025 39. BD ( 1) C 9- H 10 96. RY ( 2) C 4 1.00 1.73 0.037 39. BD ( 1) C 9- H 10 135. RY ( 1) C 8 0.79 1.70 0.033 40. BD ( 1) O 12- H 13 56. BD*( 1) C 6- C 7 4.75 1.26 0.069 40. BD ( 1) O 12- H 13 125. RY ( 1) C 7 0.98 1.62 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H9NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19601 2. CR ( 1) C 2 2.00000 -10.29322 3. CR ( 1) N 3 2.00000 -14.37666 4. CR ( 1) C 4 2.00000 -10.23043 5. CR ( 1) C 5 2.00000 -10.19596 6. CR ( 1) C 6 2.00000 -10.18803 7. CR ( 1) C 7 2.00000 -10.24603 8. CR ( 1) C 8 2.00000 -10.18957 9. CR ( 1) C 9 2.00000 -10.18509 10. CR ( 1) O 12 2.00000 -19.17680 11. CR ( 1) O 17 2.00000 -19.11339 12. LP ( 1) N 3 1.66835 -0.25791 47(v),52(v),97(v),77(v) 83(v) 13. LP ( 1) O 12 1.98026 -0.51377 58(v),125(v),128(v),56(v) 14. LP ( 2) O 12 1.87862 -0.31123 59(v),127(v),131(v) 15. LP ( 1) O 17 1.97518 -0.53098 75(v),45(v),41(v),63(r) 16. LP ( 2) O 17 1.86165 -0.23573 45(v),41(v),78(v),63(r) 76(v),43(r) 17. BD ( 1) C 1- C 2 1.98689 -0.56071 48(v),171(v),85(v) 18. BD ( 1) C 1- H 18 1.97795 -0.48095 47(v),45(v) 19. BD ( 1) C 1- H 19 1.99013 -0.49277 46(v),45(v),49(r) 20. BD ( 1) C 1- H 20 1.97795 -0.48095 47(v),45(v) 21. BD ( 1) C 2- N 3 1.99145 -0.72408 95(v),50(v),48(g),65(v) 49(g) 22. BD ( 1) C 2- O 17 1.99488 -0.88326 49(v),41(g) 23. BD ( 2) C 2- O 17 1.99238 -0.35553 47(g),42(v),44(v) 24. BD ( 1) N 3- C 4 1.98684 -0.69074 41(v),75(v),53(v),45(g) 51(g),61(v),105(v),50(g) 25. BD ( 1) N 3- H 16 1.98446 -0.62424 46(v),51(v),95(v) 26. BD ( 1) C 4- C 5 1.97647 -0.59103 51(g),45(v),57(v),53(g) 63(v),116(v),85(v),55(g) 115(v),48(g),146(v),145(v) 27. BD ( 1) C 4- C 9 1.97426 -0.58655 50(g),62(v),55(v),49(v) 61(g),136(v),63(g),48(g) 135(v),105(v),85(v) 28. BD ( 2) C 4- C 9 1.64993 -0.24266 54(v),59(v),86(v),138(v) 108(v),107(v),137(v),148(g) 29. BD ( 1) C 5- C 6 1.97539 -0.58601 48(v),60(v),50(g),125(v) 96(v),56(g),57(g),55(g) 30. BD ( 2) C 5- C 6 1.72637 -0.24778 59(v),52(v),100(v),129(v) 131(v),118(g) 31. BD ( 1) C 5- H 15 1.98086 -0.49177 51(v),56(v),96(v),48(v) 115(v),53(g) 32. BD ( 1) C 6- C 7 1.97503 -0.59401 58(g),55(v),62(v),64(v) 53(g),106(v),57(g),135(v) 105(v),158(v) 33. BD ( 1) C 6- H 14 1.97990 -0.48166 58(v),50(v),60(v),105(v) 53(g) 34. BD ( 1) C 7- C 8 1.98227 -0.60179 56(g),57(v),61(g),63(v) 145(v),115(v),62(g),146(v) 35. BD ( 2) C 7- C 8 1.66023 -0.24999 52(v),54(v),148(v),118(v) 157(v) 36. BD ( 1) C 7- O 12 1.99501 -0.79177 53(v),61(v) 37. BD ( 1) C 8- C 9 1.97377 -0.57893 48(v),60(v),58(g),51(g) 95(v),126(v),63(g),62(g) 38. BD ( 1) C 8- H 11 1.97931 -0.48784 56(v),51(v),145(v),60(v) 61(g),126(v) 39. BD ( 1) C 9- H 10 1.97914 -0.47031 50(v),58(v),96(v),135(v) 48(v),61(g),51(g) 40. BD ( 1) O 12- H 13 1.98892 -0.68577 56(v),125(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.05574 0.37774 42. BD*( 1) C 1- H 18 0.00531 0.44428 43. BD*( 1) C 1- H 19 0.00687 0.43355 44. BD*( 1) C 1- H 20 0.00531 0.44428 45. BD*( 1) C 2- N 3 0.07762 0.46472 46. BD*( 1) C 2- O 17 0.01259 0.60516 47. BD*( 2) C 2- O 17 0.28897 0.02222 48. BD*( 1) N 3- C 4 0.02830 0.42622 49. BD*( 1) N 3- H 16 0.01520 0.43545 50. BD*( 1) C 4- C 5 0.01884 0.56747 51. BD*( 1) C 4- C 9 0.02095 0.57690 52. BD*( 2) C 4- C 9 0.39097 0.03989 53. BD*( 1) C 5- C 6 0.01025 0.59517 54. BD*( 2) C 5- C 6 0.35117 0.03687 55. BD*( 1) C 5- H 15 0.01226 0.45956 56. BD*( 1) C 6- C 7 0.02402 0.57073 57. BD*( 1) C 6- H 14 0.01135 0.48113 58. BD*( 1) C 7- C 8 0.02599 0.57378 59. BD*( 2) C 7- C 8 0.39706 0.03562 60. BD*( 1) C 7- O 12 0.02290 0.35955 61. BD*( 1) C 8- C 9 0.01332 0.59375 62. BD*( 1) C 8- H 11 0.01230 0.46343 63. BD*( 1) C 9- H 10 0.01708 0.51601 64. BD*( 1) O 12- H 13 0.00760 0.41551 65. RY ( 1) C 1 0.00215 0.68912 66. RY ( 2) C 1 0.00073 1.12869 67. RY ( 3) C 1 0.00053 0.75796 68. RY ( 4) C 1 0.00018 1.86720 69. RY ( 5) C 1 0.00009 1.55283 70. RY ( 6) C 1 0.00003 2.29203 71. RY ( 7) C 1 0.00002 2.03138 72. RY ( 8) C 1 0.00000 3.11087 73. RY ( 9) C 1 0.00000 1.88682 74. RY (10) C 1 0.00000 2.20685 75. RY ( 1) C 2 0.01612 0.80852 76. RY ( 2) C 2 0.00805 1.34611 77. RY ( 3) C 2 0.00429 1.78128 78. RY ( 4) C 2 0.00205 1.96155 79. RY ( 5) C 2 0.00123 1.21756 80. RY ( 6) C 2 0.00095 1.70672 81. RY ( 7) C 2 0.00024 2.62598 82. RY ( 8) C 2 0.00019 2.98215 83. RY ( 9) C 2 0.00015 1.64821 84. RY (10) C 2 0.00000 2.27738 85. RY ( 1) N 3 0.00266 1.50284 86. RY ( 2) N 3 0.00226 0.86968 87. RY ( 3) N 3 0.00138 1.48315 88. RY ( 4) N 3 0.00043 1.83140 89. RY ( 5) N 3 0.00028 2.07295 90. RY ( 6) N 3 0.00012 1.80997 91. RY ( 7) N 3 0.00003 2.50934 92. RY ( 8) N 3 0.00001 1.71801 93. RY ( 9) N 3 0.00001 2.83859 94. RY (10) N 3 0.00000 3.02200 95. RY ( 1) C 4 0.00707 1.16160 96. RY ( 2) C 4 0.00398 1.26111 97. RY ( 3) C 4 0.00199 1.32674 98. RY ( 4) C 4 0.00069 1.92287 99. RY ( 5) C 4 0.00048 1.12335 100. RY ( 6) C 4 0.00037 1.30893 101. RY ( 7) C 4 0.00017 2.66598 102. RY ( 8) C 4 0.00009 2.91359 103. RY ( 9) C 4 0.00004 3.19916 104. RY (10) C 4 0.00001 2.34512 105. RY ( 1) C 5 0.00420 1.26558 106. RY ( 2) C 5 0.00234 0.78503 107. RY ( 3) C 5 0.00077 1.92699 108. RY ( 4) C 5 0.00039 0.71656 109. RY ( 5) C 5 0.00018 1.06265 110. RY ( 6) C 5 0.00009 2.49261 111. RY ( 7) C 5 0.00004 3.90479 112. RY ( 8) C 5 0.00002 2.36344 113. RY ( 9) C 5 0.00001 1.71755 114. RY (10) C 5 0.00000 2.34152 115. RY ( 1) C 6 0.00444 1.25416 116. RY ( 2) C 6 0.00291 0.76008 117. RY ( 3) C 6 0.00069 1.50380 118. RY ( 4) C 6 0.00056 1.08792 119. RY ( 5) C 6 0.00025 1.18998 120. RY ( 6) C 6 0.00008 2.25368 121. RY ( 7) C 6 0.00004 4.15556 122. RY ( 8) C 6 0.00003 1.78619 123. RY ( 9) C 6 0.00001 2.18525 124. RY (10) C 6 0.00000 2.38829 125. RY ( 1) C 7 0.00663 0.93730 126. RY ( 2) C 7 0.00290 1.19494 127. RY ( 3) C 7 0.00200 1.95298 128. RY ( 4) C 7 0.00137 1.96540 129. RY ( 5) C 7 0.00075 1.93054 130. RY ( 6) C 7 0.00053 1.98511 131. RY ( 7) C 7 0.00024 0.67318 132. RY ( 8) C 7 0.00009 2.88795 133. RY ( 9) C 7 0.00004 2.94176 134. RY (10) C 7 0.00000 2.35618 135. RY ( 1) C 8 0.00400 1.22704 136. RY ( 2) C 8 0.00265 0.80081 137. RY ( 3) C 8 0.00068 1.94708 138. RY ( 4) C 8 0.00042 0.68753 139. RY ( 5) C 8 0.00028 1.25402 140. RY ( 6) C 8 0.00009 2.16948 141. RY ( 7) C 8 0.00007 3.65650 142. RY ( 8) C 8 0.00002 2.75211 143. RY ( 9) C 8 0.00002 1.74231 144. RY (10) C 8 0.00000 2.36014 145. RY ( 1) C 9 0.00413 1.27126 146. RY ( 2) C 9 0.00322 0.82146 147. RY ( 3) C 9 0.00070 1.61498 148. RY ( 4) C 9 0.00060 0.99754 149. RY ( 5) C 9 0.00018 1.10634 150. RY ( 6) C 9 0.00012 2.41989 151. RY ( 7) C 9 0.00004 4.16720 152. RY ( 8) C 9 0.00002 2.26148 153. RY ( 9) C 9 0.00002 1.77982 154. RY (10) C 9 0.00000 2.32878 155. RY ( 1) H 10 0.00171 0.67632 156. RY ( 1) H 11 0.00101 0.59459 157. RY ( 1) O 12 0.00126 1.02520 158. RY ( 2) O 12 0.00125 1.22088 159. RY ( 3) O 12 0.00007 1.74732 160. RY ( 4) O 12 0.00003 1.85846 161. RY ( 5) O 12 0.00001 1.73536 162. RY ( 6) O 12 0.00001 2.09864 163. RY ( 7) O 12 0.00000 2.38402 164. RY ( 8) O 12 0.00000 1.87669 165. RY ( 9) O 12 0.00000 3.34738 166. RY (10) O 12 0.00000 2.21871 167. RY ( 1) H 13 0.00148 0.64346 168. RY ( 1) H 14 0.00110 0.58675 169. RY ( 1) H 15 0.00102 0.58924 170. RY ( 1) H 16 0.00182 0.63546 171. RY ( 1) O 17 0.00175 1.27808 172. RY ( 2) O 17 0.00084 1.04080 173. RY ( 3) O 17 0.00015 1.37143 174. RY ( 4) O 17 0.00012 2.05442 175. RY ( 5) O 17 0.00003 2.69701 176. RY ( 6) O 17 0.00001 2.37549 177. RY ( 7) O 17 0.00001 1.84647 178. RY ( 8) O 17 0.00000 1.89761 179. RY ( 9) O 17 0.00000 2.01645 180. RY (10) O 17 0.00000 3.24405 181. RY ( 1) H 18 0.00085 0.64451 182. RY ( 1) H 19 0.00089 0.65509 183. RY ( 1) H 20 0.00085 0.64451 ------------------------------- Total Lewis 78.04380 ( 97.5547%) Valence non-Lewis 1.83196 ( 2.2899%) Rydberg non-Lewis 0.12425 ( 0.1553%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 12 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3598665 words of 99886910 available 86 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 36 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.95620) Initial loops searched 99 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.75 kcal/mol for reference 3 Delocalization list threshold set to 1.75 kcal/mol for reference 4 Reference 1: rho*=1.95620, f(w)=0.96587 converged after 109 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.99992, f(w)=0.96701 converged after 122 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.22425, f(w)=0.95509 converged after 117 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 4: rho*=2.26797, f(w)=0.95606 converged after 116 iterations Warning: reference structure has lower weight than 5 of the secondaries Multi-ref( 4): D(W)=0.03804, F(W)=0.25783 converged after 230 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.33617 1.95620 0.07380 0.96587 0.97681 0.97681 2 0.32006 1.99992 0.07608 0.96701 0.97767 0.97767 3 0.17113 2.22425 0.08718 0.95509 0.96064 0.96064 4 0.17264 2.26797 0.08911 0.95606 0.96148 0.96148 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3. N 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 9. C 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. O 0 0 0 0 0 0 1 0 0 0 0 2 1 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. N 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. C 0 0 0 10. H 0 0 0 11. H 0 0 0 12. O 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. O 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 19.04 2*(2) 18.09 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9 3* 9.86 C 2- N 3, ( C 2- O 17), ( N 3), O 17 4* 9.13 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( N 3), O 17 5 2.46 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 4 6 (2) 2.31 ( C 7- C 8), C 7- O 12, C 8, ( O 12) 7 1.94 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, C 6, ( O 12) 8 1.91 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6 9 1.65 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 10 (2) 1.36 ( C 2- N 3), C 2- O 17, N 3, ( O 17) 11 1.34 N 3- C 4, ( C 4- C 9), ( N 3), C 9 12 (2) 1.30 ( C 2- N 3), C 2- O 17, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, N 3, ( O 17) 13 1.28 N 3- C 4, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( N 3), C 5 14 1.23 C 2- N 3, ( C 2- O 17), ( C 4- C 9), ( C 7- C 8), C 8- C 9, ( N 3), C 4, O 17 15 (2) 1.18 C 2- N 3, ( C 2- O 17), ( C 7- C 8), C 7- O 12, ( N 3), C 8, ( O 12), O 17 16 1.06 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, ( N 3), C 6, ( O 12), O 17 17 1.02 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 9 18 1.01 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 19 (2) 1.01 ( C 1- C 2), C 2- O 17, C 1, ( O 17) 20 (2) 0.96 ( C 1- C 2), C 2- O 17, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 1, ( O 17) 21 0.86 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( N 3), C 6, O 17 22 0.76 C 2- N 3, ( C 2- O 17), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 3), C 8, O 17 23 0.69 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 7 24 0.63 ( C 2- O 17), N 3- C 4, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( N 3), C 5, O 17 25 0.63 ( C 2- O 17), N 3- C 4, ( C 4- C 9), ( N 3), C 9, O 17 26 0.49 ( C 1- C 2), C 2- N 3, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 1, ( N 3) 27 0.48 ( C 1- C 2), C 2- N 3, C 1, ( N 3) 28 0.45 C 1- C 2, ( C 1- H 18), ( C 2- O 17), O 17 29 0.45 C 1- C 2, ( C 1- H 20), ( C 2- O 17), O 17 30 0.44 C 1- C 2, ( C 1- H 18), ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 17 31 0.44 C 1- C 2, ( C 1- H 20), ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 17 32 0.38 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( N 3), C 9, O 17 33 0.36 C 2- N 3, ( C 2- O 17), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 3), C 5, O 17 34 0.25 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7- O 12, C 8- C 9, C 8, ( O 12) 35 0.24 N 3- C 4, ( N 3- H 16), C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, H 16 36 0.24 N 3- C 4, ( N 3- H 16), ( C 4- C 9), H 16 37 0.21 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- H 10), C 7 38 0.21 ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 39 0.21 C 7- C 8, ( C 7- O 12), ( C 8- H 11), O 12 40 0.19 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- O 12), C 8- C 9, ( C 8- H 11), O 12 41 0.18 C 2- N 3, ( C 2- O 17), ( C 4- C 9), ( C 7- C 8), C 8- C 9, ( N 3), C 7, O 17 42 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 14), C 4 43 0.18 ( N 3- C 4), C 4- C 9, ( C 8- C 9), N 3 44 0.17 ( C 6- C 7), C 7- O 12, ( O 12- H 13), H 13 45 0.17 ( C 1- C 2), C 2- N 3, ( N 3- C 4), C 4 46 0.17 ( C 4- C 9), C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8- C 9, C 4 47 0.17 ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 3 48 0.17 C 4- C 5, ( C 4- C 9), ( C 5- H 15), ( C 7- C 8), C 8- C 9, C 7 49 0.17 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, ( O 12- H 13), H 13 50 0.16 C 5- C 6, ( C 5- H 15), ( C 6- C 7), C 7 51 0.16 ( C 1- C 2), C 2- N 3, ( N 3- C 4), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 4 52 0.16 ( C 6- C 7), C 7- O 12, ( O 12- H 13), C 6 53 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, ( O 12- H 13), C 6 54 0.14 C 2- N 3, ( C 2- O 17), ( N 3- H 16), O 17 55 0.14 ( C 8- C 9), ( C 8- H 11), C 8, H 11 56 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 11), C 8, H 11 57 0.14 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7- O 12, C 8- C 9, ( N 3), C 8, ( O 12), O 17 58 0.13 C 4- C 5, ( C 4- C 9), ( C 5- H 15), C 9 59 0.13 ( C 9- H 10), H 10- O 17, C 9, ( O 17) 60 0.13 ( C 9- H 10), C 9- O 17, H 10, ( O 17) 61 0.13 ( C 7- C 8), ( C 8- C 9), C 8, C 9 62 0.13 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- H 10), H 10- O 17, C 9, ( O 17) 63 0.13 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 9- O 17, H 10, ( O 17) 64 0.12 C 1- C 2, ( C 1- H 19), ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 17 65 0.12 C 6- C 7, ( C 6- H 14), ( C 7- O 12), O 12 66 0.12 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 14), ( C 7- C 8), ( C 7- O 12), C 8- C 9, O 12 67 0.12 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8, C 9 68 0.12 ( C 5- C 6), ( C 5- H 15), C 5, H 15 69 0.12 C 2- N 3, ( C 2- O 17), ( C 6- C 7), ( C 7- C 8), ( N 3), C 6, C 7, O 17 70 0.12 ( N 3- C 4), C 4- C 5, ( C 5- C 6), N 3 71 0.12 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( N 3), C 6, C 7, O 17 72 0.11 C 1- C 2, ( C 1- H 19), ( C 2- O 17), O 17 73 0.11 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), ( C 5- H 15), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5, H 15 74 0.11 C 2- N 3, ( C 2- O 17), ( N 3- H 16), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 17 75 0.11 ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5, C 6 76 0.11 ( C 2- O 17), N 3- C 4, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 2, ( N 3), O 17 77 0.11 ( C 4- C 5), ( C 5- C 6), C 5, C 6 78 0.11 C 2- N 3, ( C 2- O 17), C 7- C 8, ( C 7- O 12), ( C 8- C 9), ( N 3), O 12, O 17 79 0.11 C 2- N 3, ( C 2- O 17), ( C 5- C 6), C 6- C 7, ( C 7- O 12), ( N 3), O 12, O 17 80 0.11 ( N 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, N 3 81 0.11 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- O 12), C 8- C 9, ( N 3), O 12, O 17 82 0.11 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 11), ( N 3), C 4, O 17 83 0.11 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- O 12), ( N 3), O 12, O 17 84 0.11 C 2- N 3, ( C 2- O 17), ( C 4- C 9), C 8- C 9, ( C 8- H 11), ( N 3), C 4, O 17 85 0.10 C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), ( C 5- H 15), C 6- C 7, ( C 7- C 8), C 8- C 9, C 9 86 0.10 ( C 2- O 17), N 3- C 4, ( C 4- C 5), C 2, ( N 3), O 17 87 0.10 ( C 4- C 9), C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8- C 9, H 14 88 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 14), H 14 89-225 5.94 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0295 0.9867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9867 0.0025 1.2818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9386 --- 0.7899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0481 --- 0.4919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 1.2818 0.6960 1.0297 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7899 --- 0.7524 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4919 --- 0.2773 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0297 0.0557 1.4389 0.0000 0.0000 0.0000 1.4549 c 0.0000 0.0000 0.7524 --- 1.3866 0.0000 0.0000 0.0000 1.3854 i 0.0000 0.0000 0.2773 --- 0.0523 0.0000 0.0000 0.0000 0.0694 5. C t 0.0000 0.0000 0.0000 1.4389 0.0439 1.4949 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3866 --- 1.4510 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0523 --- 0.0439 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4949 0.0722 1.4185 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4510 --- 1.3731 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0439 --- 0.0455 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4185 0.0220 1.4491 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3731 --- 1.3917 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0455 --- 0.0573 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4491 0.0720 1.4660 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3917 --- 1.4036 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0573 --- 0.0624 9. C t 0.0000 0.0000 0.0000 1.4549 0.0000 0.0000 0.0000 1.4660 0.0503 c 0.0000 0.0000 0.0000 1.3854 0.0000 0.0000 0.0000 1.4036 --- i 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 0.0000 0.0624 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9816 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7046 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2769 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7534 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2296 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0632 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6534 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4098 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9846 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7379 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2467 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7564 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2275 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 1.7146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 c 0.0000 1.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 18. H t 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7346 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2565 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7146 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0472 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6674 0.0000 3. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9879 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5689 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4190 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7564 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2275 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9846 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7379 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2467 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 1.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 c 0.7046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 10. H t 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0000 11. H t 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 1.9435 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.5056 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.4868 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9924 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5056 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4868 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. O t 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.2764 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9966 0.9910 c 0.7711 0.7346 i 0.2255 0.2565 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0000 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9654 3.1789 0.7865 2. C 3.9831 2.7758 1.2073 3. N 3.2994 2.1112 1.1882 4. C 3.9235 3.5245 0.3990 5. C 3.9177 3.5940 0.3237 6. C 3.8981 3.5620 0.3361 7. C 3.9308 3.4182 0.5127 8. C 3.8981 3.5487 0.3494 9. C 3.9065 3.4937 0.4128 10. H 0.9857 0.7046 0.2810 11. H 0.9830 0.7534 0.2296 12. O 2.0556 1.1590 0.8966 13. H 0.9924 0.5056 0.4868 14. H 0.9846 0.7379 0.2467 15. H 0.9839 0.7564 0.2275 16. H 0.9879 0.5689 0.4190 17. O 1.7228 1.0473 0.6755 18. H 0.9910 0.7346 0.2565 19. H 0.9966 0.7711 0.2255 20. H 0.9910 0.7346 0.2565 $NRTSTR STR ! Wgt = 19.04% LONE 3 1 12 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 END END STR ! Wgt = 18.09% LONE 3 1 12 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 12 13 END END STR ! Wgt = 9.86% LONE 12 2 17 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 END END STR ! Wgt = 9.13% LONE 12 2 17 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 12 13 END END $END Maximum scratch memory used by NBO was 3897560 words (29.74 MB) Maximum scratch memory used by G09NBO was 187068 words (1.43 MB) Read Unf file /scratch/webmo-13362/286687/Gau-7948.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H9O2N acetaminophen Cs NAtoms= 20 NBasis= 183 NBsUse= 183 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -515.480286679 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\01-Sep-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C8H9O2N acetaminophen Cs\\0,1\C\C,1,1.523575749\N,2,1.375417912,1,11 4.4896821\C,3,1.414909814,2,128.9115675,1,180.,0\C,4,1.403928065,3,117 .5335011,2,180.,0\C,5,1.389344921,4,121.1592549,3,180.,0\C,6,1.3981892 76,5,119.7883492,4,0.,0\C,7,1.396737781,6,119.3406458,5,0.,0\C,4,1.401 480306,5,118.9300248,6,0.,0\H,9,1.080730824,4,119.4642142,5,180.,0\H,8 ,1.088820408,9,119.0844783,4,180.,0\O,7,1.370074571,6,117.5609982,5,18 0.,0\H,12,0.969673772,7,108.7792842,6,180.,0\H,6,1.085237527,7,119.226 8796,8,180.,0\H,5,1.088589286,6,119.1176431,7,180.,0\H,3,1.010292523,4 ,114.7672705,5,0.,0\O,2,1.223975055,3,124.180242,4,0.,0\H,1,1.09443889 ,2,108.6484515,3,-121.8127801,0\H,1,1.09474163,2,114.3840089,3,0.,0\H, 1,1.09443889,2,108.6484515,3,121.8127801,0\\Version=EM64L-G09RevD.01\S tate=1-A'\HF=-515.4802867\RMSD=4.808e-09\Dipole=0.6673752,0.,-0.450501 \Quadrupole=-6.9524345,-3.8254906,10.7779252,0.,-6.6097385,0.\PG=CS [S G(C8H7N1O2),X(H2)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 3 minutes 13.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:10:12 2018.